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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)
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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)
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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)
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skos:notation
| - RIV/61388963:_____/10:00351546!RIV11-GA0-61388963
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(GAP208/10/0725), P(LC512), Z(AV0Z40550506)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61388963:_____/10:00351546
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - carbon nanostructures; adsorption; nanotubes (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Chemical Physics
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
| |
http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Bludský, Ota
- Rubeš, Miroslav
- Špirko, Vladimír
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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is http://linked.open...avai/riv/vysledek
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