Počet záznamů: 1

Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential

  1. 1.
    0351546 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    Špirko, Vladimír - Rubeš, Miroslav - Bludský, Ota
    Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential.
    Journal of Chemical Physics. Roč. 132, č. 19 (2010), 194708/1-194708/7 ISSN 0021-9606
    Grant CEP: GA ČR GAP208/10/0725; GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: carbon nanostructures * adsorption * nanotubes
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.920, rok: 2010

    The interaction potential confining the stretching and translational motions of a molecular hydrogen physisorbed on the graphene surface has been calculated by means of the DFT/CC approach. Using a simple adiabatic separation of the stretching and translational motions, a set of effective stretching potentials is generated by performing a "finite box" integrating over the translational degrees of freedom. The resulting potentials, forming energetically narrow bands, are used to evaluate the corresponding average stretching energies, which are in turn compared to their experimental counterparts. The mass-dependent "translational" corrections of the purely stretching potential significantly improve the theory versus experiment agreement, thus evidencing their importance in the physisorption processes.
    Trvalý link: http://hdl.handle.net/11104/0191276