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

SYSNO ASEP	0351546
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential
Author(s)	Špirko, Vladimír (UOCHB-X)_ORCID Rubeš, Miroslav (UOCHB-X)_{RID, ORCID} Bludský, Ota (UOCHB-X)_{RID, ORCID}
Number of authors	3
Source Title	Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606 Roč. 132, č. 19 (2010), 194708/1-194708/7
Number of pages	7 s.
Language	eng - English
Country	US - United States
Keywords	carbon nanostructures ; adsorption ; nanotubes
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GAP208/10/0725 GA ČR - Czech Science Foundation (CSF)
	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000277970100042
DOI	10.1063/1.3427640
Annotation	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.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2011

Number of the records: 1