Structure of the Si45 cluster

Abstract

Six structures for the Si45 cluster are compared using a tight-binding model. Two new structures are proposed which appear to be the low-energy isomers and to explain much of the existing experimental data. Cluster reactivity is distinguished from cluster stability, and several reasons are discussed which may lead to a reactive or unreactive species. These criteria are applied to the Si45 isomers, and the results are also correlated with experimental data.