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On the physisorption of water on graphene: a CCSD(T) study

The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of graphene, e.g. adsorption of graphene on different substrates or different molecules on its surface. In all cases the so-called dispersion or van der Waals interactions can play a crucial role in the mechanism, which describes the modification of electronic structure of graphene. The adsorption of water on graphene is not very accurately reproduced in the standard density functional theory (DFT) calculations and highly-accurate quantum-chemical treatments are required. A possibility to apply wavefunction-based methods to extended systems is the use of local correlation schemes. The adsorption energies obtained in the present work by means of CCSD(T) are much higher in magnitude than the values calculated with standard DFT functional although they agree that physisorption is observed. The obtained results are compared with the values available in the literature for binding of water on the graphene-like substrates. / Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.

Identiferoai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:27779
Date January 2011
CreatorsVoloshina, Elena, Usvyat, Denis, Schütz, Martin, Dedkov, Yuriy, Paulus, Beate
PublisherRoyal Society of Chemistry
Source SetsHochschulschriftenserver (HSSS) der SLUB Dresden
LanguageEnglish
Detected LanguageEnglish
Typedoc-type:article, info:eu-repo/semantics/article, doc-type:Text
SourcePhysical chemistry, chemical physics 2011;13:12041–12047, ISSN: 1463-9076
Rightsinfo:eu-repo/semantics/openAccess
Relation10.1039/c1cp20609e

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