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

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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. (en)
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 (en)
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 (en)
skos:notation	RIV/61388963:_____/10:00351546!RIV11-GA0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP208/10/0725), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	19
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Bludský, Ota Rubeš, Miroslav Špirko, Vladimír
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	245087
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/10:00351546
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	carbon nanostructures; adsorption; nanotubes (en)
http://linked.open.../riv/klicoveSlovo	adsorption nanotubes carbon nanostructures
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[CD80BAFFBC34]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Studium mezimolekulových interakcí v molekulových krystalech a proteinech
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	132
http://linked.open...iv/tvurceVysledku	Bludský, Ota Rubeš, Miroslav Špirko, Vladimír
http://linked.open...ain/vavai/riv/wos	000277970100042
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0021-9606
number of pages	7 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential

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