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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F11%3A00368061%21RIV12-AV0-61388963
rdf:type
skos:Concept n13:Vysledek
dcterms:description
Accurate interaction energies of nonpolar and polar adsorbates with graphene-based carbon allotropes were calculated by means of a combined density functional theory (DFT) ab initio computational scheme. The calculated interaction energy of argon with graphite (-9.7 kJ/mol) is in excellent agreement with the available experimental data. The calculated interaction energy of water with graphene and graphite is -12.8 and -14.6 kJ/mol, respectively. The accuracy of combined DFT ab initio methods is discussed in detail based on a comparison with the highly precise interaction energies of argon and water with coronene obtained at the coupled-cluster CCSD (T) level extrapolated to the complete basis set limit. The most accurate estimate of the argon and water interaction with coronene (-8.1 and -14.0 kJ/mol, respectively) is compared with the results of other methods used for the accurate description of weak intermolecular interactions. Accurate interaction energies of nonpolar and polar adsorbates with graphene-based carbon allotropes were calculated by means of a combined density functional theory (DFT) ab initio computational scheme. The calculated interaction energy of argon with graphite (-9.7 kJ/mol) is in excellent agreement with the available experimental data. The calculated interaction energy of water with graphene and graphite is -12.8 and -14.6 kJ/mol, respectively. The accuracy of combined DFT ab initio methods is discussed in detail based on a comparison with the highly precise interaction energies of argon and water with coronene obtained at the coupled-cluster CCSD (T) level extrapolated to the complete basis set limit. The most accurate estimate of the argon and water interaction with coronene (-8.1 and -14.0 kJ/mol, respectively) is compared with the results of other methods used for the accurate description of weak intermolecular interactions.
dcterms:title
Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes
skos:prefLabel
Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes
skos:notation
RIV/61388963:_____/11:00368061!RIV12-AV0-61388963
n13:predkladatel
n14:ico%3A61388963
n3:aktivita
n16:S n16:P n16:Z
n3:aktivity
P(GAP208/10/0725), P(LC512), S, Z(AV0Z40550506), Z(MSM0021620857)
n3:cisloPeriodika
41
n3:dodaniDat
n20:2012
n3:domaciTvurceVysledku
n5:5495849 n5:7734700 n5:8140383
n3:druhVysledku
n12:J
n3:duvernostUdaju
n19:S
n3:entitaPredkladatele
n9:predkladatel
n3:idSjednocenehoVysledku
184423
n3:idVysledku
RIV/61388963:_____/11:00368061
n3:jazykVysledku
n8:eng
n3:klicovaSlova
density-functional-theory; coronene; potential-energy surfaces; basis-set convergence; physical adsorption; complexes
n3:klicoveSlovo
n4:density-functional-theory n4:coronene n4:physical%20adsorption n4:basis-set%20convergence n4:complexes n4:potential-energy%20surfaces
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[F5D29B4EC958]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n11:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
5
n3:projekt
n17:LC512 n17:GAP208%2F10%2F0725
n3:rokUplatneniVysledku
n20:2011
n3:svazekPeriodika
115
n3:tvurceVysledku
Rubeš, Miroslav Kysilka, Jiří Nachtigall, P. Bludský, Ota Grajciar, L.
n3:wos
000295700600030
n3:zamer
n10:MSM0021620857 n10:AV0Z40550506
s:issn
1089-5639
s:numberOfPages
12
n18:doi
10.1021/jp205330n