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    Wyświetlanie 1-6 z 6
    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:
    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:
    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:
    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:
    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:
    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
      Wyświetlanie 1-6 z 6

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