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    Wyświetlanie 1-4 z 4
    Tytuł:
    Structure and Energetics of Fragments of the Planar α and β Boron Sheets
    Autorzy:
    Gonzalez Szwacki, N.
    Tarkowski, T.
    Majewski, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1398547.pdf
    Data publikacji:
    2016-01
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    61.46.-w
    68.65.-k
    73.22.-f
    Opis:
    Large scale first principles calculations based on density functional theory and using hybrid exchange-correlation functionals have been performed in order to study the structural properties and the relative stability of fragments of the planar α and β boron sheets. Based on the considered structures, we show that, in contrast to the fragments of the α -sheet, all the fragments of the β -sheet, having more than ≈30 atoms, are fully planar regardless of their shape. We conclude that the β -sheet is the only planar boron sheet reported so far that retains planarity even if it is reduced to relatively small fragments.
    Źródło:
    Acta Physica Polonica A; 2016, 129, 1a; A-148-A-149
    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:
    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:
    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 1-4 z 4

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