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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
Wyświetlanie 1-15 z 35

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