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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F10%3A00351546%21RIV11-GA0-61388963
rdf:type
skos:Concept n9:Vysledek
dcterms:description
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 %22finite box%22 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 %22translational%22 corrections of the purely stretching potential significantly improve the theory versus experiment agreement, thus evidencing their importance in the physisorption processes. 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 %22finite box%22 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 %22translational%22 corrections of the purely stretching potential significantly improve the theory versus experiment agreement, thus evidencing their importance in the physisorption processes.
dcterms:title
Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential
skos:prefLabel
Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential
skos:notation
RIV/61388963:_____/10:00351546!RIV11-GA0-61388963
n3:aktivita
n11:P n11:Z
n3:aktivity
P(GAP208/10/0725), P(LC512), Z(AV0Z40550506)
n3:cisloPeriodika
19
n3:dodaniDat
n17:2011
n3:domaciTvurceVysledku
n12:7734700 n12:8140383 n12:5865875
n3:druhVysledku
n13:J
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
245087
n3:idVysledku
RIV/61388963:_____/10:00351546
n3:jazykVysledku
n5:eng
n3:klicovaSlova
carbon nanostructures; adsorption; nanotubes
n3:klicoveSlovo
n4:carbon%20nanostructures n4:adsorption n4:nanotubes
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[CD80BAFFBC34]
n3:nazevZdroje
Journal of Chemical Physics
n3:obor
n15:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
3
n3:projekt
n10:LC512 n10:GAP208%2F10%2F0725
n3:rokUplatneniVysledku
n17:2010
n3:svazekPeriodika
132
n3:tvurceVysledku
Bludský, Ota Špirko, Vladimír Rubeš, Miroslav
n3:wos
000277970100042
n3:zamer
n18:AV0Z40550506
s:issn
0021-9606
s:numberOfPages
7