Structures and electronic properties of M@Au6 (M=Al, Si, P, S, Cl, Ar) clusters: a density functional theory investigation
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
Revised: 14 December 2009
Published online: 2 March 2010
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.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2010