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Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential
- 1.0351546 - ÚOCHB 2011 RIV US eng J - Journal Article
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
R&D Projects: GA ČR GAP208/10/0725; GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : carbon nanostructures * adsorption * nanotubes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.920, year: 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.
Permanent Link: http://hdl.handle.net/11104/0191276
Number of the records: 1