Formation of Metal-Encapsulating Si Cage Clusters

Abstract

We report the formation of a series of metal-containing hydrogenated silicon clusters using an ion trap. Mass analyses reveal that many types of transition metal ions M(+) ( M = Hf, Ta, W, Re, Ir, etc.) react with silane (SiH4) to form dehydrogenated MSi( +)(n) cluster ions ( n = 14, 13, 12, 11, 9, respectively) as an end product, indicating that the metal atom is endohedral and stabilizes the Si polyhedral cage. This finding is confirmed by our ab initio calculation that WSi12 is a W-encapsulating Si12 cage cluster, and is very stable owing to both the electronic and the geometrical shell closures.