Počet záznamů: 1
Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes
- 1.
SYSNO ASEP 0368061 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes Tvůrce(i) Kysilka, Jiří (UOCHB-X)
Rubeš, Miroslav (UOCHB-X) RID, ORCID
Grajciar, L. (CZ)
Nachtigall, P. (CZ)
Bludský, Ota (UOCHB-X) RID, ORCIDCelkový počet autorů 5 Zdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 41 (2011), s. 11387-11393Poč.str. 12 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova density-functional-theory ; coronene ; potential-energy surfaces ; basis-set convergence ; physical adsorption ; complexes Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GAP208/10/0725 GA ČR - Grantová agentura ČR LC512 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000295700600030 DOI 10.1021/jp205330n Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2012
Počet záznamů: 1