Structures and Stability of Au_nS (n=2~8) Clusters: a Density Functional Study

The geometry, stability, and electronic properties of the small clusters Au_nS (n=2~8) were studied systematically based on density functional method PW91PW91 and an effective core potential basis set. Some corresponding stable ground state geometries and isomers were given. The stability and electronic property were analyzed by HOMO-LUMO gap and the second-order difference of energy. The results show that the ground state structures of Au_nS clusters are planar and 3D configuration. The caloric stability of Au_nS clusters increases with the raise of size and the Au₈S is maximum. The Au_nS cluster with odd n are more stable than that with even n. This work would be useful for Au-S clusters experimental study.