title: Accurate description of argon and water adsorption on surfaces of graphene-based carbon allotropes.
abstract: Accurate interaction energies of nonpolar (argon) and polar (water) 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(-1)) 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(-1), 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 (CBS) limit. A new strategy for a reliable estimate of the CBS limit is proposed for systems where numerical instabilities occur owing to basis-set near-linear dependence. The most accurate estimate of the argon and water interaction with coronene (-8.1 and -14.0 kJ mol(-1), respectively) is compared with the results of other methods used for the accurate description of weak intermolecular interactions.
authors.affiliation: Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic.
authors.forename: Jiří
authors.initials: J
authors.lastname: Kysilka
authors.forename: Miroslav
authors.initials: M
authors.lastname: Rubeš
authors.forename: Lukáš
authors.initials: L
authors.lastname: Grajciar
authors.forename: Petr
authors.initials: P
authors.lastname: Nachtigall
authors.forename: Ota
authors.initials: O
authors.lastname: Bludský
mesh_terms: D000327:Adsorption; D001128:Argon / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry*; D011789:Quantum Theory; D013499:Surface Properties; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D001128:Argon; D002244:Carbon; D006108:Graphite