Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

0368061 - ÚOCHB 2012 RIV US eng J - Journal Article
Kysilka, Jiří - Rubeš, Miroslav - Grajciar, L. - Nachtigall, P. - Bludský, Ota
Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes.
Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11387-11393. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GAP208/10/0725; GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : density-functional-theory * coronene * potential-energy surfaces * basis-set convergence * physical adsorption * complexes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011

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.
Permanent Link: http://hdl.handle.net/11104/0006698