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    Wyświetlanie 1-35 z 35
    Tytuł:
    The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone
    Autorzy:
    Eryilmaz, S.
    Gül, M.
    Kozak, Z.
    İnkaya, E.
    Powiązania:
    https://bibliotekanauki.pl/articles/1031251.pdf
    Data publikacji:
    2017-09
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E
    31.15.es
    Opis:
    A new isophorone derivative, (E)-3-(2-chlorostyryl)-5,5-dimethylcyclohex-2-enone, was synthesized by aldol reactions and characterized by single crystal diffraction method to determine the molecular structure. The computational analysis based on density functional theory with Becke's three-parameter hybrid functional was carried out using Lee, Yang and Parr correlation functional (B3LYP)/6-311++G(d,p), to investigate the structural parameters, the values of dipole moment, the total polarizability, the first-order hyperpolarizability for the non-linear optical behaviour and the thermodynamic parameters at different temperatures of the compound.
    Źródło:
    Acta Physica Polonica A; 2017, 132, 3; 738-741
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Quantum Monte Carlo vs. Density Functional Methods for the Prediction of Relative Energies of Small Si-C Clusters
    Autorzy:
    Gonzalez Szwacki, N.
    Majewski, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1492983.pdf
    Data publikacji:
    2011-11
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E-
    36.40.-c
    Opis:
    In the present paper, we assess the accuracy of popular and widely used approaches based on density functional theory by relating them to the most accurate at present quantum Monte Carlo calculations. As the test case, we consider the relative stability of small $Si_{n}C_{m}$ isomers. We find out that none of the studied DFT approaches employing local, semilocal, or even hybrid functionals are able to predict correctly the relative stability of the isomers.
    Źródło:
    Acta Physica Polonica A; 2011, 120, 5; 964-966
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    A DFT Study on (001) Thin Slabs of $SrTiO_3$ and $BaTiO_3$
    Autorzy:
    Mahmoodi, T.
    Powiązania:
    https://bibliotekanauki.pl/articles/1400503.pdf
    Data publikacji:
    2015-06
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.A-
    31.15.E-
    82.45.Mp
    Opis:
    In this paper, we studied the relaxation of (001) surface of $BaTiO_3$ and $SrTiO_3$ slabs with two termination surfaces and with 3, 5, and 7 layers thickness for each cases, using density functional theory and generalized gradient approximation for exchange-correlation functional and pseudo potential method. We calculated the slab energy and the rate of expansion and contraction of the layers and compare them for different thicknesses. Band structure and density of states for these slabs and for $BaTiO_3$ and $SrTiO_3$ bulk were computed to find out the variation of band gap with respect to slab thickness. It is found that in comparison with bulk, in $TiO_2$ slabs of both materials gap size decreases while in SrO and BaO slabs it increases.
    Źródło:
    Acta Physica Polonica A; 2015, 127, 6; 1616-1620
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method
    Autorzy:
    Oturak, H.
    Kaya Kinaytürk, N.
    Şahın, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1402488.pdf
    Data publikacji:
    2015-08
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    33.20.Tp
    31.15.A-
    31.15.E-
    Opis:
    In this study, conformational analysis and quantum chemical calculations of ±1-(1H-Benzoimidazol-2-YL) Ethanol were carried out. The geometric structure, infrared intensities, UV-VIS spectrum, HOMO-LUMO energies, $\text{}^1H$ and $\text{}^{13}C$ nuclear magnetic resonance (NMR) chemical shifts were calculated by using the density functional method (DFT/B3LYP) with 6-311++G(d,p) basis set. The vibrational studies were interpreted in terms of potential energy distribution (PED). Finally, calculated values were compared with the experimental ones.
    Źródło:
    Acta Physica Polonica A; 2015, 128, 2B; B-417-B-421
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    H₂ Interaction with rm C₂H₂TM (TM = Sc, Ti, V) Complex Using Quantum Chemical Methods
    Autorzy:
    Tavhare, P.
    Wadnerkar, N.
    Kalamse, V.
    Chaudhari, Ajay
    Powiązania:
    https://bibliotekanauki.pl/articles/1398991.pdf
    Data publikacji:
    2016-06
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    88.30.R-
    31.15.A-
    31.15.E-
    Opis:
    This work reports a comparative study of hydrogen uptake capacity of early transition metal atom (Sc, Ti and V) attached to light acetylene (C₂H₂) substrate. Using density functional theory and second order Møller-Plesset method, we predict that maximum of five, five and four hydrogen molecules will be adsorbed on C₂H₂Sc, C₂H₂Ti and C₂H₂V complex, respectively, with respective gravimetric hydrogen uptake capacity of 12.43, 12, and 9.48 wt%. All the interactions between hydrogen molecules and organometallic complex are found to be attractive. The highest occupied molecular orbital-lowest unoccupied molecular orbital gap shows that the maximum H₂ adsorbed complexes are kinetically stable. The average binding energies per H₂ molecule for these complexes are within the ideal range for hydrogen storage at ambient conditions. Even after maximum hydrogen molecules adsorption on C₂H₂TM complexes, transition metal atoms remain strongly bound to the C₂H₂ substrate. We have obtained temperature and pressure range over which H₂ adsorption on these three complexes is energetically favorable using the Gibbs free energy corrected H₂ adsorption energy.
    Źródło:
    Acta Physica Polonica A; 2016, 129, 6; 1257-1262
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Derivation of von Weizsäcker Equation Based οn Green-Gauss Theorem
    Autorzy:
    Romanowski, Z.
    Krukowski, S.
    Powiązania:
    https://bibliotekanauki.pl/articles/1808100.pdf
    Data publikacji:
    2009-03
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E-
    71.15.Mb
    71.15.Dx
    Opis:
    A simple and short derivation of von Weizsäcker equation for kinetic energy functional is presented. The derivation is based on the Green-Gauss theorem and is valid for one-electron systems. In the proof the asymptotic behavior of wave function for the finite systems was used. Two results important for kinetic energy functional evaluation are also derived as consequences of the Green-Gauss theorem.
    Źródło:
    Acta Physica Polonica A; 2009, 115, 3; 653-655
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Fundamental Gaps in $Cr_{8}$, $Cr_{7}Ni$ and $Cr_{7}Cd$ Molecules
    Autorzy:
    Brzostowski, B.
    Wojciechowski, M.
    Kamieniarz, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1368520.pdf
    Data publikacji:
    2014-07
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.15.Mb
    31.15.E-
    71.10.-w
    Opis:
    In this paper we investigate fundamental gaps of three octametallic Cr-based molecular rings $Cr_{8}F_{8}(Piv)_{16}$, $Cr_{7}NiF_{8}(Piv)_{16}$ and $Cr_{7}CdF_{8}(Piv)_{16}$ using the SIESTA package. We find that for the ground-state antiferromagnetic configurations, the gap of the homometallic ring is significantly higher than those of the heterometallic rings. In addition, the HOMO and LUMO orbitals are plotted and discussed.
    Źródło:
    Acta Physica Polonica A; 2014, 126, 1; 234-235
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Theoretical Investigation of N-Methyl-N-(4-nitrobenzylidene) pyrazine-2-carbohydrazide: Conformational Study, NBO Analysis, Molecular Structure and NMR Spectra
    Autorzy:
    Günay, N.
    Tamer, Ö.
    Kuzalic, D.
    Avcı, D.
    Atalay, Y.
    Powiązania:
    https://bibliotekanauki.pl/articles/1398702.pdf
    Data publikacji:
    2015-03
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.A-
    31.15.ae
    31.15.E-
    33.25.+k
    31.50.Bc
    Opis:
    The crystal structure determination of the methylated pyrazine-2-carbohydrazide derivative, namely N-methyl-N'-(4-nitrobenzylidene)pyrazine-2-carbohydrazide were optimized to obtain its molecular geometric structure and electronic structures at the Hartree-Fock and density functional theory levels (B3LYP) with 6-311G(d,p) and 6-311++G(d,p) basis sets, using Gaussian 09W programme. The $\text{}^{1}H$ and $\text{}^{13}C$ nuclear magnetic resonance chemical shifts of the title molecule were calculated by using the gauge independent atomic orbital, continuous set of gauge transformations and individual gauges for atoms in molecules methods and were also compared with experimental values. The electronic properties high occupied and low unoccupied molecular orbitals energies were calculated and analyzed. Potential energy surface scan, natural population analysis and Mulliken atomic charges were investigated using theoretical calculations. A detailed molecular picture and intermolecular interactions arising from hyperconjugative interactions and charge delocalization of the molecule were analyzed using natural bond orbital analysis.
    Źródło:
    Acta Physica Polonica A; 2015, 127, 3; 701-710
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Identification of structural and spectral features of 2-amino 4-chlorobenzoic acid and 4-amino 2-chlorobenzoic acid: A comparative experimental and DFT study
    Autorzy:
    Kaya Kinaytürk, N.
    Oturak, H.
    Powiązania:
    https://bibliotekanauki.pl/articles/1065713.pdf
    Data publikacji:
    2016-07
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E
    33.20.Lg
    33.20.Ea
    Opis:
    The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6-311++G(d,p) basis set. The dipol moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.
    Źródło:
    Acta Physica Polonica A; 2016, 130, 1; 276-281
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    First Principles Study of Gas Adsorption Dynamics on Pristine and Defected Graphene
    Autorzy:
    Wlazło, M.
    Majewski, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1398540.pdf
    Data publikacji:
    2016-01
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E-
    61.48.Gh
    68.43.-h
    Opis:
    We present the results of ab initio calculations of gas adsorption processes on graphene. Static density functional theory framework is used to obtain adsorption energies of several species on a Stone-Wales defected graphene monolayer. The Van der Waals interaction is taken into account by a semi-empirical correction. Sites closer to the defect are found to induce stronger adsorption compared to sites further away, where the graphene crystal structure is intact. The Car-Parrinello ab initio molecular dynamics simulations are performed at high temperatures. CH₃ is found to be stably physisorbed or chemisorbed at 300 K.
    Źródło:
    Acta Physica Polonica A; 2016, 129, 1a; A-142-A-144
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Theoretical studies of molecular structures, infrared spectra, NBO and NLO properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes
    Autorzy:
    Esme, A.
    Sagdinc, S.
    Powiązania:
    https://bibliotekanauki.pl/articles/1058854.pdf
    Data publikacji:
    2016-12
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E-
    33.20.Ea
    31.50.Bc
    42.65.-k
    Opis:
    The optimized geometrical structures, infrared spectra, molecular electrostatic potential, natural bond orbital and nonlinear optical properties of 5-phenylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (1) and 5-(4-bromophenylazo)-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (2) dyes with a detailed study on the azo-hydrazone tautomerism in the ground state have been investigated by density functional theory using B3LYP functional with 6-31G(d,p) basis set. Vibrational modes are assigned with the help of vibrational energy distribution analysis program. Highest occupied molecular orbital and lowest unoccupied molecular orbital energies of the (1) and (2) compounds with azo and hydrazone forms were calculated with the same method and basis set. Molecular parameters like global hardness (η), global softness (σ) and electronegativity (χ) were calculated with the results obtained from the highest occupied and lowest unoccupied molecular orbital energies. Nonlinear optical parameters (mean polarizability (⟨α⟩), the anisotropy of the polarizability (⟨Δα⟩) and the mean first-order hyperpolarizability (⟨β⟩)) of the title compounds were investigated theoretically. The atomic charges, electronic exchange interaction, and charge delocalization of the molecules have been studied by natural bond orbital analysis.
    Źródło:
    Acta Physica Polonica A; 2016, 130, 6; 1273-1287
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Lanthanide Contraction in $RENi_5$ (RE~=~La, Ce, Nd, Sm, Eu, Gd, Tb,~Yb) Compounds Studied with Band Structure Calculations
    Autorzy:
    Goraus, J.
    Maślankiewicz, P.
    Powiązania:
    https://bibliotekanauki.pl/articles/1426989.pdf
    Data publikacji:
    2012-05
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.15.Mb
    71.20.Lp
    71.27.+a
    31.15.E-
    Opis:
    Full potential linearized augmented plane wave band structure calculations were performed for hexagonal $RENi_5$ (RE = rare earth) compounds in order to investigate reproducibility of lanthanide contraction by ab initio studies. The a and c parameters were optimised using a paraboloid fit, starting from the same initial values for all compounds studied. The trend in lattice parameters across the RE series obtained from the calculations was found to be in general agreement with experimental data. A comparison of results obtained by generalized gradient approximation and generalized gradient approximation with additional Coulomb correlations calculations is presented for several double counting schemes.
    Źródło:
    Acta Physica Polonica A; 2012, 121, 5-6; 1076-1078
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Exact Exchange Scheme in the Parallel r-Space Implementation of the Kohn-Sham Realization of the Density Functional Theory
    Autorzy:
    Marchwiany, M.
    Birowska, M.
    Majewski, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1186000.pdf
    Data publikacji:
    2016-11
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E-
    31.15.-p
    61.50.Ah
    61.50.Lt
    71.15.Mb
    Opis:
    In this communication, we present the r-space implementation of the Kohn-Sham realization of the density functional theory with the exact exchange functional within the computational algorithm for computers of parallel architecture. In comparison to the standard approach employing the local density functional, the scheme with exact exchange functional requires roughly ten times larger computational burden. The developed parallelization procedure accelerates the computations by a factor of four and six for the exact exchange and the local density functional schemes, respectively. It brings us closer to the treatment of dispersive van der Waals interactions on the fully ab initio level in the large class of systems.
    Źródło:
    Acta Physica Polonica A; 2016, 130, 5; 1236-1238
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    First Principles Calculation of ε-Phase of Solid Oxygen
    Autorzy:
    Kamaruddin, K.
    Abedin, A.
    Zabidi, N.
    Yahya, M.
    Taib, M.
    Rosli, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1398703.pdf
    Data publikacji:
    2016-04
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    74.20.Pq
    74.70.-b
    31.15.E-
    75.50.Xx
    Opis:
    The electronic structures of ε-phase of solid oxygen (O₂)₄ are studied within the framework of density-functional theory. The intriguing molecule has been known to have magnetic properties at room temperature by applying pressure. Nevertheless, until now there was no evidence of band structure studied in the antiferromagnetic behaviour of (O₂)₄. We report a comparison study for spin and non-spin polarization orbital which suggests that this ferromagnetic configuration of (O₂)₄ could not be seen experimentally, and antiferromagnetic configuration of (O₂)₄ was seen at higher pressure of about 10 GPa. The antiferromagnetic state transforms into the superconducting state as the sample temperature decreases. The results can serve as a useful approximation in studying general features of the electronic structure. The (O₂)₄ clusters are reported in the Raman study, having significant absorption at 1516 cm¯¹ below infrared region.
    Źródło:
    Acta Physica Polonica A; 2016, 129, 4; 468-471
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Structural and Electronic Properties of Functionalized Graphene
    Autorzy:
    Milowska, K.
    Birowska, M.
    Majewski, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1492822.pdf
    Data publikacji:
    2011-11
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E-
    61.46.-w
    73.20.At
    73.22.-f
    Opis:
    In the present paper, we study the effects of functionalization of graphene with simple organic molecules OH, and $NH_2$, focusing on the stability and band gaps of the structures. We have performed DFT calculations for graphene supercells with various numbers of the attached molecules. We have determined adsorption energies of the functionalized graphene mono- and bilayers, the changes in the geometry, and the band structure. We observe the characteristic effects such as rehybridization of the bonds induced by fragments attached to graphene and opening of the graphene band gap by functionalization. We have also studied the dependence of the adsorption energies of the functionalized graphene on the density of the adsorbed molecules. Our calculations reveal that the -OH and $-NH_2$ groups exhibit the strong cohesion to graphene layers. Further, we determine the critical density of the OH fragments which lead to the opening of the band gap. We also show how to engineer the magnitude of the band gap by functionalizing graphene with $NH_2$ groups of various concentrations.
    Źródło:
    Acta Physica Polonica A; 2011, 120, 5; 842-844
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Distribution of Zn in Magnetoelectric Y-Type Hexaferrite
    Autorzy:
    Kouřil, K.
    Chlan, V.
    Štěpánková, H.
    Telfah, A.
    Novák, P.
    Knížek, K.
    Hiraoka, Y.
    Kimura, T.
    Powiązania:
    https://bibliotekanauki.pl/articles/1506927.pdf
    Data publikacji:
    2010-11
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    61.05.Qr
    75.85.+t
    75.50.Gg
    31.15.E-
    Opis:
    We employ $\text{}^{67}Zn$ NMR to study distribution of $Zn^{2+}$ in cationic sites of magnetoelectric Y-type hexaferrite single crystal, $Ba_{0.5} Sr_{1.5} Zn_2 Fe_{12} O_{22}$. The experimental data are interpreted by comparison with NMR spectra simulated from ab initio calculated hyperfine parameters.
    Źródło:
    Acta Physica Polonica A; 2010, 118, 5; 732-733
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Study of Y-type Hexaferrite by Means of $\text{}^{57}Fe$ NMR and Electronic Structure Calculations
    Autorzy:
    Chlan, V.
    Kouřil, K.
    Štěpánková, H.
    Řezníček, R.
    Englich, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1378196.pdf
    Data publikacji:
    2014-07
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    61.05.Qr
    75.85.+t
    75.50.Gg
    31.15.E-
    Opis:
    The electron structure and site preferences of Zn and Fe cations in Y hexaferrite system were calculated. The hyperfine magnetic fields on $\text{}^{57}Fe$ nuclei were determined using WIEN2k and corrections for hyperfine contact interaction. The calculated fields were compared to $\text{}^{57}Fe$ nuclear magnetic resonance (NMR) experiment in $Ba_2Zn_2Fe_{12}O_{22}$ single crystal with an aim of interpretation of experimental NMR spectrum.
    Źródło:
    Acta Physica Polonica A; 2014, 126, 1; 42-43
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Van Der Waals Density Functionals for Graphene Layers and Graphite
    Autorzy:
    Birowska, M.
    Milowska, K.
    Majewski, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1492823.pdf
    Data publikacji:
    2011-11
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E-
    61.46.-w
    73.20.At
    73.22.-f
    Opis:
    In this communication, we present results of theoretical studies of various systems where Van der Waals interaction plays a considerable role. In the first-principle calculations performed in the density functional theory framework we implement novel functionals accounting for Van der Waals forces and employ to the test cases of graphite and graphene layers. It turns out that this approach provides a solution to the long standing problem of overbinding between graphene layers in bulk graphite, giving the distance between the carbon layers in excellent agreement with experiment. In graphene bilayers, Van der Waals functionals lead to energetic barriers for A-B to A-A ordering of graphene bilayers that are by a factor of two smaller than the barriers obtained with standard functionals. It may be of crucial importance, particularly, if one uses atomistic ab initio methods as a starting point for multi-scale modeling of materials and for determination of effective potentials.
    Źródło:
    Acta Physica Polonica A; 2011, 120, 5; 845-848
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    IINS, FT-IR and DFT Study of the Internal Dynamics of $[4-apyH][SbCl_4]$
    Autorzy:
    Hołderna-Natkaniec, K.
    Natkaniec, I.
    Mikuli, E.
    Swiergiel, J.
    Khavryutchenko, V.
    Jakubas, R.
    Powiązania:
    https://bibliotekanauki.pl/articles/1813168.pdf
    Data publikacji:
    2008-04
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    78.70.Nx
    33.20.Ea
    77.84.-s
    31.15.E-
    Opis:
    A combination of infrared and inelastic incoherent neutron scattering spectroscopies with the density functional theory and semi-empirical calculations was applied to propose an assignment of the vibrational spectra of 4-aminopyridine chloroantimonate(IV).
    Źródło:
    Acta Physica Polonica A; 2008, 113, 4; 1117-1130
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Ab Initio Study of Functionalized Carbon Nanotubes
    Autorzy:
    Milowska, K.
    Birowska, M.
    Majewski, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1791295.pdf
    Data publikacji:
    2009-11
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.ae
    31.15.E-
    61.46.Fg
    61.48.De
    73.22.-f
    81.07.De
    Opis:
    In the present paper, we study the stability of (9, 0), (10, 0), (11, 0) carbon nanotubes functionalized with simple organic molecules $-CH_{n}$ (for n = 2, 3, 4). Our studies are based on ab initio calculations within the framework of the density functional theory. We determine binding energies of the functionalized carbon nanotubes and the changes in the geometry and electronic structure caused by the functionalization. We observe the characteristic effects such as rehybridization of the bonds induced by fragments attached to carbon nanotubes and pentagon/heptagon (5/7) defects in $-CH_{2}$ functionalized carbon nanotubes. We study also dependence of the binding energies of the functionalized carbon nanotubes on the density of the adsorbed molecules and diameter of the single-wall carbon nanotubes. Our calculations reveal that the $-CH_{2}$ fragments exhibit the strongest cohesion and we determine the critical density of the $-CH_{2}$ fragments which could be adsorbed.
    Źródło:
    Acta Physica Polonica A; 2009, 116, 5; 841-843
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Advantages of the DFT Augmented Symmetry Approach to Simulations of the Chromium-Based Ring Cr₈ within B3LYP Functional
    Autorzy:
    Brzostowski, B.
    Wojciechowski, M.
    Kamieniarz, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1030669.pdf
    Data publikacji:
    2018-03
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    75.50.Xx
    71.15.Mb
    73.22.-f
    75.30.Et
    31.15.E
    Opis:
    The DFT estimates of magnetic couplings in molecular nanomagnets are computationally demanding and their values have not achieved the satisfactory accuracy in spite of a lot of effort. We concentrate here on comprehensive tests for predictions of the recently proposed augmented symmetry approach aiming at reducing the computational complexity of the DFT calculations which is particularly important for the Wien2k code. Using the B3LYP functional, we demonstrate the numerical stability of magnetic couplings, magnetic moments and the HOMO-LUMO gaps, changing the fraction of exact exchange α. We reach the significant gain in the computing time without a loss in the accuracy of the final results with respect to those obtained by the standard PBE approach. We conclude that the value α=0.25 leads to best estimation of magnetic couplings for hybrid functionals within Wien2k.
    Źródło:
    Acta Physica Polonica A; 2018, 133, 3; 591-593
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    The Study of Magnetic Molecules Containing Cr₉ Chromium-Based Rings within Density Functional Theory
    Autorzy:
    Brzostowski, B.
    Wojciechowski, M.
    Kamieniarz, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1032265.pdf
    Data publikacji:
    2017-04
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    75.50.Xx
    71.15.Mb
    73.22.-f
    75.30.Et
    31.15.E-
    Opis:
    We examine the electronic and magnetic properties of three frustrated Cr₉ molecules with a single bond defect using density functional theory method. Five non-equivalent broken-symmetry spin configurations with S=±3/2 for Cr are considered, the corresponding differences between the total energies are calculated and the exchange interaction parameters J extracted using different scenarios. We find that the couplings for all molecules are antiferrimagnetic. We also estimate the fundamental gaps and in addition, the high occupied molecular orbitals and low occupied molecular orbitals are plotted and discussed.
    Źródło:
    Acta Physica Polonica A; 2017, 131, 4; 961-963
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Structural and Spectroscopic Characterization of 1-(5-Bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one: An Analysis of Electronic and NLO Properties
    Autorzy:
    Tamer, Ö.
    Avcı, D.
    Atalay, Y.
    Powiązania:
    https://bibliotekanauki.pl/articles/1204951.pdf
    Data publikacji:
    2014-08
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E-
    33.20.Ea
    33.20.Lg
    42.65.-k
    67.80.Jd
    Opis:
    The molecular structure of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one with $C_{13}H_8BrNO_3S$ empirical formula was simulated using B3LYP and CAM-B3LYP levels of density functional theory. After BTNP was optimized on the ground state, its characterization was enhanced via IR, NMR and UV-vis spectroscopies. Conformational analysis was performed based on B3LYP level so as to find the stable conformers of BTNP. Electronic transitions were calculated, and the important contributions from the molecular orbitals to the electronic transitions were investigated. HOMO and LUMO energies were calculated, and obtained energies displayed that charge transfer occurs in BTNP. It was displayed that BTNP is an efficient NLO material due to the coplanar of phenyl-nitro group and carbonyl group. NBO analysis also proved that charge transfer, conjugative interactions and intramolecular hydrogen bonding interactions occur through BTNP.
    Źródło:
    Acta Physica Polonica A; 2014, 126, 3; 679-687
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    First-Principles Calculations of Structural, Electronic, Optical, and Thermodynamic Properties of CdS, CdTe and Their Ternary Alloys $CdS_{1-x}Te_{x}$ (0.0 ≤ x ≤1.0)
    Autorzy:
    Ameri, M.
    Mesbah, S.
    Al-Douri, Y.
    Bouhafs, B.
    Varshney, D.
    Ameri, I.
    Powiązania:
    https://bibliotekanauki.pl/articles/1364167.pdf
    Data publikacji:
    2014-05
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E-
    63.20.dk
    04.25.-g
    78.66.Hf
    73.61.At
    Opis:
    Using first-principle method, we investigate the structural, electronic, optical, and thermodynamic properties of the $CdS_{1-x}Te_x$ semiconductor alloys using generalized gradient approximation for the exchange-correlation potential calculation. The ground state properties are determined for the bulk materials (CdS and CdTe) in cubic phase. Quantities such as the lattice constants and bulk modulus of interest are calculated. Detailed comparisons are made with published experimental and theoretical data and show generally good agreement. The calculated lattice constants scale linearly with composition (Vegard's law). The microscopic origins of the bowing parameter were explained using the contributions from volume deformation, charge transfer and structural relaxation approach. The refractive index and optical dielectric constant for the alloys of interest were calculated by using different models. In addition, the thermodynamic stability of the alloys was investigated by calculating the critical temperatures of alloys.
    Źródło:
    Acta Physica Polonica A; 2014, 125, 5; 1110-1117
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Molecular Reorientations οf N-n-Hexyltetrachlorophthalimide Studied by $\text{}^1H$ NMR
    Autorzy:
    Hołderna-Natkaniec, K.
    Jurga, K.
    Woźniak-Braszak, A.
    Walczak, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1538203.pdf
    Data publikacji:
    2010-04
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    07.05.Tp
    31.15.E-
    33.20.Ea
    64.70.K-
    76.60.-k
    Opis:
    The spin-lattice relaxation times $T_{1}$ and the second moment of $\text{}^{1}H$ NMR line have been employed to study the internal dynamics of protons of N-n-hexyl-tetra-chloro-phthali-mides in the temperature range 80-350 K. The model of internal reorientations has been proposed.
    Źródło:
    Acta Physica Polonica A; 2010, 117, 4; 537-548
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    DFT Estimation of Exchange Coupling Constant of Cr₈ Molecular Ring using the Hybrid Functional B3LYP
    Autorzy:
    Wojciechowski, M.
    Brzostowski, B.
    Kamieniarz, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1386209.pdf
    Data publikacji:
    2015-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    75.50.Xx
    71.15.Mb
    73.22.-f
    75.30.Et
    31.15.E-
    71.10.-w
    Opis:
    A study of electronic and magnetic properties of an octametallic chromium-based homonuclear molecule Cr₈F₈(CO₂-C(CH₃)₃)₁₆ is presented, using density functional theory (DFT) approach and linearized augmented plane wave (LAPW) method with Perdew, Burke and Ernzerhof (PBE) and Becke 3-term correlation (B3LYP) functionals. The exchange coupling parameters between transition metals ions are extracted, taking into account two different (ferro- and antiferromagnetic) spin configurations. The value J=3.1 meV found for the hybrid B3LYP functional improves significantly the one obtained for the PBE functional and gives an evidence for the superiority of the former in simulation of molecular nanomgnets. Moreover, the hybrid functional yields excellent spin density localisation, an enhancement of the HOMO-LUMO gaps and the value 2.81 $μ_B$ of magnetic moment at the chromium centre in good agreement with experiment.
    Źródło:
    Acta Physica Polonica A; 2015, 127, 2; 407-409
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Mapping of the DFT Spin Configuration Energies of Cr8Cd Molecular Ring onto the Energy Structure of Falicov-Kimball Model
    Autorzy:
    Wojciechowski, M.
    Brzostowski, B.
    Lemański, R.
    Kamieniarz, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1386266.pdf
    Data publikacji:
    2015-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    75.50.Xx
    71.15.Mb
    73.22.-f
    75.30.Et
    31.15.E-
    71.10.-w
    Opis:
    A comprehensive study of electronic and magnetic properties of a recently synthesized nonametalic chromium-based heteronuclear molecule Cr₈CdF₉(O₂C-C(CH₃)₃)₁₈ is presented, using DFT and Falicov-Kimball (FK) model approach. The magnetic moments are calculated and the spin charge density map is discussed. The exchange coupling parameters between transition metals ions are extracted, taking into account all the nonequivalent spin configurations. It is demonstrated that the energies of the spin configurations can be reproduced by the FK model with a set of parameters consistent with that for the parent Cr8 molecule. For molecular ring considered, the ground state corresponds to the antiferromagnetic configuration and the ferromagnetic configuration yields the highest energy.
    Źródło:
    Acta Physica Polonica A; 2015, 127, 2; 410-412
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    First-Principles Study of Structural, Elastic and Mechanical Properties of Zinc-Blende Boron Nitride (B3-BN)
    Autorzy:
    Daoud, S.
    Loucif, K.
    Bioud, N.
    Lebgaa, N.
    Powiązania:
    https://bibliotekanauki.pl/articles/1419742.pdf
    Data publikacji:
    2012-07
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    45.10.-b
    62.20.D-
    61.66.-f
    62.20.de
    81.40.Jj
    31.15.E-
    Opis:
    First principles study of structural, elastic properties and anisotropy effect on the mechanical parameters of the zinc-blende boron nitride has been performed using the pseudopotential plane wave method based on density functional theory with the Teter and Pade exchange-correlation functional of the local density approximation. The equilibrium lattice constant, molecular and crystal densities, bond length, the independent elastic constants, bulk modulus and its pressure derivatives, compressibility, shear modulus, internal strain parameter, isotropy factor, compliance constants, the Debye temperature, Young's modulus, Poisson's ratio, the Lamé constants and sound velocity for directions within the important crystallographic planes of this compound are obtained and analyzed in comparison with the available theoretical data reported in the literature.
    Źródło:
    Acta Physica Polonica A; 2012, 122, 1; 109-115
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile
    Autorzy:
    Oturak, H.
    Kaya Kinaytürk, N.
    Topuz, M.
    Kutlu, N.
    Kaynaker, E.
    Talıp, P.
    Sert, Y.
    Powiązania:
    https://bibliotekanauki.pl/articles/1031126.pdf
    Data publikacji:
    2017-09
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E-
    33.20.Ea
    33.20.Tp
    33.20.Fb
    33.20.Lg
    33.20.Bx
    Opis:
    Vibrational frequencies of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile were calculated using density functional (DFT/B3YLP) method with 6-311++G(d,p) basis set by Gaussian 09. The assignments of the vibrational frequencies have been done by potential energy distribution analysis, using VEDA 4 software. The density functional theory and time dependent density functional theory methods have been used to study the electronic properties of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital method. All computed spectroscopic properties were compared with experimental ones. The simulated spectra of the molecule show excellent agreement with the experimental spectra.
    Źródło:
    Acta Physica Polonica A; 2017, 132, 3; 1192-1199
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Excited States of Intermolecular Electron-Donor-Acceptor Systems and Internal Geometry of Complex Components
    Autorzy:
    Deperasińska, I.
    Sobieraj, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1995340.pdf
    Data publikacji:
    1999-03
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.Ct
    31.70.-f
    34.70.+e
    Opis:
    In this work we present the results of semiempirical AM1 calculations of the energy of electron-donor-acceptor system in the ground and excited states with full optimization of the complex geometry (in terms of both: intermolecular and intramolecular coordinates). A comparison of these results with those obtained for separated acceptor and donor molecules enables the estimation of the energetic effects of changes in internal structure of donor and acceptor which accompany the process of formation and stabilization of excited charge-transfer state. It is shown that energies corresponding to those changes are comparable with the energy of intermolecular interactions between donor and acceptor molecules.
    Źródło:
    Acta Physica Polonica A; 1999, 95, 3; 309-319
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Investigation of the Spin-Orbit Perturbation of the 6¹Π State in KLi Molecule
    Autorzy:
    Jastrzebski, W.
    Kowalczyk, P.
    Powiązania:
    https://bibliotekanauki.pl/articles/1812037.pdf
    Data publikacji:
    2008-10
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    33.15.-e
    33.20.Vq
    31.50.Df
    31.50.Gh
    Opis:
    Strong perturbation in the 6¹Π state of the ³⁹K⁷Li molecule is analysed. The perturbing state is identified as 3³∆ on the basis of experimental observations aided by comparison with recent theoretical calculations. Possibilities of accessing triplet states of KLi via the 6¹Π∼ 3³∆ perturbation are discussed.
    Źródło:
    Acta Physica Polonica A; 2008, 114, 4; 731-738
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Molecular Dynamics Simulations of Poly(dimethylsiloxane) Properties
    Autorzy:
    Fojtíková, J.
    Kalvoda, L.
    Sedlák, P.
    Powiązania:
    https://bibliotekanauki.pl/articles/1402106.pdf
    Data publikacji:
    2015-10
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.xv
    61.41.+e
    81.05.Lg
    Opis:
    Models of poly(dimethylsiloxane) (PDMS) oligomers differing in topology are defined and structure and mechanical properties of these analysed by three different theoretical approaches: the Bicerano graph method, atomistic molecular dynamics simulations and mesoscale dissipative particle dynamics. The calculations are performed within the simulation software environment Materials Studio (Accelrys Software Inc.). The obtained values of the Young and bulk modulus are juxtaposed to experimental data available for real PDMS materials and quality of the agreement discussed in relation to the theory level and simulation method applied.
    Źródło:
    Acta Physica Polonica A; 2015, 128, 4; 637-639
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Theoretical Analysis of the Electronic Ground and Excited Franck-Condon State of 2-Alkylamino-(3, 5, or 6)-Methyl-4-Nitropyridine N-oxides
    Autorzy:
    Deperasińska, I.
    Makarewicz, A.
    Szemik-Hojniak, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1813987.pdf
    Data publikacji:
    2007-12
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.Ew
    34.50.Gb
    34.70.+e
    Opis:
    We theoretically characterised properties of the electronic ground and excited Franck-Condon state of 2-alkylamino-(3, 5, or 6)-methyl-4- -nitropyridine N-oxides. The obtained results of time-dependent density functional theory calculations are consistent with the experimental absorption spectra. The nature of the lowest excited states of the considered N-oxides molecules is discussed. Two excited singlet states (in the midst of four lowest states) have the charge-transfer character. These states have different charge-transfer contribution of the two electron donor groups to the same electron acceptor. In consequence, different conditions for the promotion of intramolecular proton transfer in excited state are created in each case.
    Źródło:
    Acta Physica Polonica A; 2007, 112, S; S-71-S-84
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Photoinduced Electron Transfer in Jet Cooled Molecular Complexes
    Autorzy:
    Piuzzi, F.
    Uridat, D.
    Dimicoli, I.
    Mons, M.
    Tramer, A.
    LeBarbu, K.
    Lahmani, F.
    Zehnacker-Rentien, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1994237.pdf
    Data publikacji:
    1999-01
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.50.+w
    32.30.-r
    33.15.-e
    33.20.-t
    Opis:
    Exciplex and excimer formation have been probed in several jet cooled complexes using mass selective two-photon ionisation and fluorescence excitation spectroscopy as well as ground state depletion spectroscopy (hole burning): (i) In the anthracene-dimethyl-ortho-toluidine system, it has been found that the ionisation step takes place with a much higher efficiency from the charge transfer state responsible for the exciplex emission than from the locally excited state giving rise to the resonant fluorescence. (ii) The dimer, trimer, and higher clusters of anthracene all show only excimer emission. When compared to the dimer, the trimer exhibits a peculiar behaviour (structured fluorescence excitation and hole burning spectra, short lifetime and low ionisation efficiency) which has been related to a significant locally excited character of the initially prepared state of the species excited state. (iii) The influence of an intermolecular hydrogen bond on the electron transfer process has been studied in the 2,2,2-trifluoro-1-(9-anthryl)ethanol- dimethylaniline system. A threshold for exciplex formation higher than in the case of the anthracene-dimethylaniline complex is observed.
    Źródło:
    Acta Physica Polonica A; 1999, 95, 1; 121-135
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Polskie gniazdo amerykańskich Orłów
    Autorzy:
    Cielma, Mariusz.
    Powiązania:
    Nowa Technika Wojskowa 2021, nr 6, s. 52-53
    Data publikacji:
    2021
    Tematy:
    31 Baza Lotnictwa Taktycznego (Poznań)
    32 Baza Lotnictwa Taktycznego (Łask)
    Lotnictwo wojskowe
    Boeing F-15E Strike Eagle (samolot)
    Ćwiczenia wojskowe
    Szkolenie lotnicze
    Artykuł z czasopisma wojskowego
    Artykuł z czasopisma fachowego
    Opis:
    Artykuł dotyczy dwutygodniowej obecności samolotów F-15 w bazach Łask i Krzesiny. Obecność tych samolotów w Polsce prowadzona jest pod kryptonimem Aviation Detachment Rotation. Amerykańskie samoloty wzięły udział w polsko-amerykańskich ćwiczeniach ADR. Omawia przebieg tych ćwiczeń oraz zadania wykonywane przez F-15 w trakcie pobytu w Polsce.
    Dostawca treści:
    Bibliografia CBW
    Artykuł
      Wyświetlanie 1-35 z 35

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