About: DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures

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About: DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The interaction of molecular hydrogen with carbon nanostructures is investigated within the DFT/CC correction scheme. The DFT/CC results are compared with the benchmark calculations at the CCSD(T) level of theory for benzene and naphthalene, and at the MP2 level for the more extended systems. The results for H2 adsorbed on graphene as well as single-wall carbon nanotubes (SWCNT) are presented. The DFT/CC binding energy on graphene of 5.4 kJ/mol is in good agreement with experiment (5.00+-0.05 kJ/mol). For (10,10)-SWCNT, the H2 molecule is mostly stabilized inside the tube with an estimated binding energy of 7.2 kJ/mol. The interaction of molecular hydrogen with carbon nanostructures is investigated within the DFT/CC correction scheme. The DFT/CC results are compared with the benchmark calculations at the CCSD(T) level of theory for benzene and naphthalene, and at the MP2 level for the more extended systems. The results for H2 adsorbed on graphene as well as single-wall carbon nanotubes (SWCNT) are presented. The DFT/CC binding energy on graphene of 5.4 kJ/mol is in good agreement with experiment (5.00+-0.05 kJ/mol). For (10,10)-SWCNT, the H2 molecule is mostly stabilized inside the tube with an estimated binding energy of 7.2 kJ/mol. (en)
Title	DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures (en)
skos:prefLabel	DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures (en)
skos:notation	RIV/61388963:_____/09:00332530!RIV10-MSM-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400550613), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Bludský, Ota Rubeš, Miroslav
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	310131
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/09:00332530
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	molecular hydrogen; physisorption; graphene; nanotubes (en)
http://linked.open.../riv/klicoveSlovo	molecular hydrogen physisorption nanotubes graphene
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[DC0DB10C7BA4]
http://linked.open...i/riv/nazevZdroje	ChemPhysChem
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Dynamics of molecules and ions in complex molecular environments
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	10
http://linked.open...iv/tvurceVysledku	Bludský, Ota Rubeš, Miroslav
http://linked.open...ain/vavai/riv/wos	000268817800022
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1439-4235
number of pages	6 (xsd:int)

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