STRUCTURES AND ENERGETICS OF SI6HX AND SI6HX+ CLUSTERS

We have investigated the hydrogenation-induced structure evolution of small silicon clusters (Si-6 and Si-6(+)). We found that structures of Si6Hx and Si6Hx+ can be classified into several distinct families in terms of the arrangement of Si atoms, and that ionization affects the relative stability of these structure families. We also found that for the sequence Si6Hx-2+H-2-->Si6Hx or Si6Hx-2+H2-->Si6Hx+, hydrogenatio n proceeds in substantially different manners in low- and high-x regim es.