HYDROGENATION-INDUCED STRUCTURAL EVOLUTION OF SMALL SILICON CLUSTERS - THE CASE OF SI6HX+

We present a theoretical study of a hydrogenation-induced geometry evo lution of positively charged Si6Hx+ clusters. The structures can be ca tegorized into distinct families according to the topology of the Si f ramework, in close analogy to the case of the neutral counterparts. Ho wever, the calculated formation energy as a function of x suggests tha t relative stability among the structural families significantly devia tes from that of the neutral clusters around x similar to 6. We furthe r present a molecular-orbital picture for the hydrogenation-induced st ructure transformation of both positively ionized and neutral Si6Hx cl usters. (C) 1998 Elsevier Science B.V.