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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F09%3A00332530%21RIV10-MSM-61388963
rdf:type
skos:Concept n6:Vysledek
dcterms: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.
dcterms: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
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
skos:notation
RIV/61388963:_____/09:00332530!RIV10-MSM-61388963
n4:aktivita
n11:Z n11:P
n4:aktivity
P(IAA400550613), P(LC512), Z(AV0Z40550506)
n4:cisloPeriodika
11
n4:dodaniDat
n7:2010
n4:domaciTvurceVysledku
n9:7734700 n9:8140383
n4:druhVysledku
n15:J
n4:duvernostUdaju
n12:S
n4:entitaPredkladatele
n16:predkladatel
n4:idSjednocenehoVysledku
310131
n4:idVysledku
RIV/61388963:_____/09:00332530
n4:jazykVysledku
n18:eng
n4:klicovaSlova
molecular hydrogen; physisorption; graphene; nanotubes
n4:klicoveSlovo
n14:nanotubes n14:physisorption n14:graphene n14:molecular%20hydrogen
n4:kodStatuVydavatele
DE - Spolková republika Německo
n4:kontrolniKodProRIV
[DC0DB10C7BA4]
n4:nazevZdroje
ChemPhysChem
n4:obor
n17:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
2
n4:projekt
n10:IAA400550613 n10:LC512
n4:rokUplatneniVysledku
n7:2009
n4:svazekPeriodika
10
n4:tvurceVysledku
Rubeš, Miroslav Bludský, Ota
n4:wos
000268817800022
n4:zamer
n8:AV0Z40550506
s:issn
1439-4235
s:numberOfPages
6