Theoretical study of the structural evolution of small hydrogenated silicon clusters: Si6Hx

Density functional calculations were performed for the structural properties and energetics of small hydrogenated silicon clusters: Si6Hx (0 ⩽ x ⩽ 14). We find that the structures of Si6Hx can be classified into several distinct families in terms of the arrangement of silicon atoms. In particular, we find a series of structures which are intermediate between compact and tetrahedral atomic arrangements. Based on calculated formation energies we address the relative stability of the Si6Hx clusters.