Ab-initio study of Ag-chain adsorbed on graphene sheet

Salehi, H; Moaddeli, M; Amiri, P

doi:10.18869/acadpub.ijpr.15.3.291

Ab-initio study of Ag-chain adsorbed on graphene sheet

Authors

H Salehi

M Moaddeli

P Amiri

https://doi.org/10.18869/acadpub.ijpr.15.3.291

Abstract

In this paper, the long-range Van Der Walls dispersion force correction (vdW-DF) for a combined system consisting of an Ag-chain adsorbed on a monolayer of graphene is studied. Calculations are based on density functional theory (DFT) performed by using various LDA, PBE and BLYP approximations. Since Ag chain is weakly adsorbed on graphene sheet, the Van Der Waals contribution to the total adsorption energy cannot be ignored. When applying this correction, the structural and electronic properties of the combined system such as adsorption energy, adsorption distance, and the Fermi level shift with respect to the Dirac point are significantly affected. The weak hybridization of the electronic states of silver and carbon at the interface gives rise to a small band gap opening at the Dirac point.

Keywords

graphene

Ag-nanochain

adsorption

Van Der Waals force

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