Voloshina, Elena and Usvyat, Denis and Schuetz, Martin and Dedkov, Yuriy and Paulus, Beate (2011) On the physisorption of water on graphene: a CCSD(T) study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (25). pp. 12041-12047. ISSN 1463-9076, 1463-9084
Full text not available from this repository. (Request a copy)Abstract
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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRON CORRELATION METHODS; LOCALIZED WANNIER FUNCTIONS; INITIO CORRELATION METHOD; GAUSSIAN-BASIS SETS; AB-INITIO; DENSITY FUNCTIONALS; MOLECULAR-DYNAMICS; GRAPHITE; ENERGY; APPROXIMATION; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 01 Jul 2020 13:13 |
| Last Modified: | 01 Jul 2020 13:13 |
| URI: | https://pred.uni-regensburg.de/id/eprint/21662 |
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