Chemical Reactivity and Electronic Structure of Silicon Microclusters.

摘要

The tight-binding model is used to study the structure and chemical reactivity of medium sized clusters, Si10-Si60. First, the validity of the model is established with a comparison to existing experimental and other calculated data. A new stable structure for the Silicon 10 cluster is found. Second, the strong cluster size dependency in the reactivity with ammonia and methanol for Si30(+)Si45(+) is modeled in terms of stacked, six-membered ring structures. This accounts for the periodicity of six in the reactivity pattern. Finally the photofragmentation of Si60(+) indicating mainly Si10(+) daughters is considered. It is suggested that Si60 consists of stacked ten-atom naphthalene-like rings.