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 less than or equal to x less than or equal to 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.