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Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes
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SYSNO ASEP 0368061 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes Author(s) Kysilka, Jiří (UOCHB-X)
Rubeš, Miroslav (UOCHB-X) RID, ORCID
Grajciar, L. (CZ)
Nachtigall, P. (CZ)
Bludský, Ota (UOCHB-X) RID, ORCIDNumber of authors 5 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 41 (2011), s. 11387-11393Number of pages 12 s. Language eng - English Country US - United States Keywords density-functional-theory ; coronene ; potential-energy surfaces ; basis-set convergence ; physical adsorption ; complexes Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GAP208/10/0725 GA ČR - Czech Science Foundation (CSF) LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000295700600030 DOI 10.1021/jp205330n Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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