Eur. Phys. J. D 58, 117-123 (2010)
https://doi.org/10.1140/epjd/e2010-00040-9

Structures and electronic properties of M@Au₆ (M=Al, Si, P, S, Cl, Ar) clusters: a density functional theory investigation

¹ Department of Physics, East China University of Science and Technology, Shanghai, 200237, P.R. China
² CAS Key Lab for Biological Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Beijing, 100049, P.R. China

Corresponding authors: mzhang@ecust.edu.cn yhluo@ecust.edu.cn

Received: 20 November 2009
Revised: 14 December 2009
Published online: 2 March 2010

Abstract

The geometries and electronic properties of the 3p electrons atoms doped gold cluster: M@Au₆ clusters (M=Al, Si, P, S, Cl, Ar) have been systematically investigated by using relativistic all-electron density functional theory (VPSR) and scalar relativistic effective core potential Stuttgart/Dresden (SDD) basis. Generalized gradient approximation in the Perdue-Burke-Ernzerhof (PBE) functional form is chosen for geometry optimization. A number of new isomers are obtained for neutral M@Au₆ clusters. Both PBE/VPSR and PBE/SDD methods give similar lowest energy structure of each M@Au₆ cluster. With the exception of Ar@Au₆, all doped clusters show larger relative binding energies compared with pure Au₇ cluster. It is found that all the ground-state structures of the M@Au₆ clusters prefer the low symmetry structures, which is very different to the 3d transition-metal impurity doped Au₆ clusters. Our results are in excellent agreement with available experiment data.