Počet záznamů: 1
Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential
- 1.0351546 - ÚOCHB 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. E-ISSN 1089-7690
Grant CEP: GA ČR GAP208/10/0725; GA MŠMT 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
Počet záznamů: 1