- Titel
- On the physisorption of water on graphene: a CCSD(T) study
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa-138776
- Quellenangabe
- Physical chemistry, chemical physics 2011;13:12041–12047, ISSN: 1463-9076
- Erstveröffentlichung
- 2011
- Abstract (DE)
- Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.
- Abstract (EN)
- 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.
- Andere Ausgabe
- DOI: 10.1039/c1cp20609e
- Volltext des Artikels, der zuerst in der Zeitschrift "Physical chemistry, chemical physics" des Royal Society of Chemistry-Verlages erschienen ist.
Link: http://dx.doi.org/10.1039/c1cp20609e - Freie Schlagwörter (DE)
- Elektronenkorrelation, Wannier-Darstellung, Physisorption, Graphen, Graphit, Kohlenstoff-Nanoröhrchen, Dichtefunktionaltheorie
- Freie Schlagwörter (EN)
- electron correlation methods, localized wannier functions, gaussian-basis sets, ab-initio, density functionals, triple excitations, molecular-dynamics, correlation-energy, carbon nanotubes, graphite
- Klassifikation (DDC)
- 540
- Klassifikation (RVK)
- VA 1120
- Verlag
- Royal Society of Chemistry, Cambridge
- URN Qucosa
- urn:nbn:de:bsz:14-qucosa-138776
- Veröffentlichungsdatum Qucosa
- 02.04.2014
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch
- Lizenz / Rechtehinweis
