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Voloshina, Elena ; Usvyat, Denis ; Schütz, Martin ; Dedkov, Yuriy ; Paulus, Beate

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

Voloshina, Elena , Usvyat, Denis , Schütz, Martin, Dedkov, Yuriy und Paulus, Beate (2011) On the physisorption of water on graphene: a CCSD(T) study. Physical Chemistry, Chemical Physics (13), S. 12041-12047.

Veröffentlichungsdatum dieses Volltextes: 01 Aug 2016 07:11
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.34169


Zusammenfassung

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 ...

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.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Chemistry, Chemical Physics
Verlag:ROYAL SOC CHEMISTRY
Ort der Veröffentlichung:CAMBRIDGE
Nummer des Zeitschriftenheftes oder des Kapitels:13
Seitenbereich:S. 12041-12047
Datum2011
InstitutionenChemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > Prof. Dr. Martin Schütz
Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > PD Dr. Denis Usvyat
Identifikationsnummer
WertTyp
10.1039/c1cp20609eDOI
Stichwörter / KeywordsELECTRON CORRELATION METHODS; LOCALIZED WANNIER FUNCTIONS; INITIO CORRELATION METHOD; GAUSSIAN-BASIS SETS; AB-INITIO; DENSITY FUNCTIONALS; MOLECULAR-DYNAMICS; GRAPHITE; ENERGY; APPROXIMATION;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-341694
Dokumenten-ID34169

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