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Article Dans Une Revue Molecular Physics Année : 2016

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

Résumé

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 %.
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Dates et versions

hal-01323725 , version 1 (31-05-2016)

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Fabian Weber, Carsten Müller, Beate Paulus, Peter Reinhardt. Calculation of Zn, Cd, Hg adsorption on graphene with incremental CCSD(T) and range-separated hybrid DFT*. Molecular Physics, 2016, 114 (7-8), pp.1098-1109. ⟨10.1080/00268976.2015.1137644⟩. ⟨hal-01323725⟩
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