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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F09%3A00326297%21RIV10-MSM-61388963
rdf:type
skos:Concept n15:Vysledek
dcterms:description
The interaction of the water molecule with benzene, polycyclic aromatic hydrocarbons, graphene, and graphite is investigated at the density-functional/coupled-cluster (DFT/CC) level of theory. The potential energy surface of water-graphene and water-graphite is relatively flat with diffusion barriers of about 1 kJ/mol. The structure with both hydrogen atoms of water pointing toward the graphene plane above the center of the six-member ring is the global minimum characterized with an electronic interaction energy of -13 and -15 kJ/mol for graphene and graphite, respectively. The interaction of the water molecule with benzene, polycyclic aromatic hydrocarbons, graphene, and graphite is investigated at the density-functional/coupled-cluster (DFT/CC) level of theory. The potential energy surface of water-graphene and water-graphite is relatively flat with diffusion barriers of about 1 kJ/mol. The structure with both hydrogen atoms of water pointing toward the graphene plane above the center of the six-member ring is the global minimum characterized with an electronic interaction energy of -13 and -15 kJ/mol for graphene and graphite, respectively.
dcterms:title
Structure and stability of the water - graphite complexes Structure and stability of the water - graphite complexes
skos:prefLabel
Structure and stability of the water - graphite complexes Structure and stability of the water - graphite complexes
skos:notation
RIV/61388963:_____/09:00326297!RIV10-MSM-61388963
n3:aktivita
n13:Z n13:P
n3:aktivity
P(IAA400550613), P(LC512), Z(AV0Z40550506), Z(MSM0021620857), Z(MSM6383917201)
n3:cisloPeriodika
19
n3:dodaniDat
n10:2010
n3:domaciTvurceVysledku
n4:1747681 n4:8140383 n4:7358946 n4:7734700
n3:druhVysledku
n14:J
n3:duvernostUdaju
n9:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
344193
n3:idVysledku
RIV/61388963:_____/09:00326297
n3:jazykVysledku
n18:eng
n3:klicovaSlova
water-graphite; DFT; coupled-cluster calculations; interaction energy
n3:klicoveSlovo
n12:interaction%20energy n12:coupled-cluster%20calculations n12:water-graphite n12:DFT
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[CC44332423E1]
n3:nazevZdroje
Journal of Physical Chemistry C
n3:obor
n17:CF
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
4
n3:projekt
n11:LC512 n11:IAA400550613
n3:rokUplatneniVysledku
n10:2009
n3:svazekPeriodika
113
n3:tvurceVysledku
Rubeš, Miroslav Nachtigall, Petr Bludský, Ota Vondrášek, Jiří
n3:wos
000265895500063
n3:zamer
n5:AV0Z40550506 n5:MSM0021620857 n5:MSM6383917201
s:issn
1932-7447
s:numberOfPages
8