Calculation of Zn, Cd, Hg adsorption on graphene with incremental CCSD(T) and range-separated hybrid DFT*. (17th April 2016)

• Record Type: Journal Article
• Authors: Weber, Fabian; Müller, Carsten; Paulus, Beate; Reinhardt, Peter
• Is Part Of: Molecular physics. Volume 114:Number 7/8(2016)
• Page Start: 1098
• Page End: 1109
• Publication Date: 2016-04-17
• Subjects: Localised orbitals -- density functional theory -- adsorption -- correlation energy -- dispersion interaction; 31.15.ae -- 31.15.vq -- 34.35.+a; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2015.1137644
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: At the hand of the adsorption of the metal atoms Zn, Cd and Hg on a graphene sheet, we propose a combination of range-separated hybrid density-functional theory in combination with the incremental scheme in localised orbitals and extrapolation procedures for the description of this type of extended systems. Using only dispersion terms for the long-range part, we were able to obtain results comparable to incremental coupled-cluster calculations with singles, doubles and perturbative triples (CCSD(T)). Repulsive three-centre increments reduce the overall correlation contribution to the binding energy by 20 %. GRAPHICAL ABSTRACT: