title: Oxidation pattern of small silicon oxide clusters: structures and stability of Si6On (n = 1-12).
abstract: We have performed systematic ab initio calculations to study the structures and stability of Si(6)O(n)() clusters (n = 1-12) in order to understand the oxidation process in silicon systems. Our calculation results show that oxidation pattern of the small silicon cluster, with continuous addition of O atoms, extends from one side to the entire Si cluster. Si atoms are found to be separated from the pure Si cluster one-by-one by insertion of oxygen into the Si-O bonds. From fragmentation energy analyses, it is found that the Si-rich clusters usually dissociate into a smaller pure Si clusters (Si(5), Si(4), Si(3), or Si(2)), plus oxide fragments such as SiO, Si(2)O(2), Si(3)O(3), Si(3)O(4), and Si(4)O(5). We have also studied the structures of the ionic Si(6)O(n)(+/-) (n = 1-12) clusters and found that most of ionic clusters have different lowest-energy structures in comparison with the neutral clusters. Our calculation results suggest that transformation Si(6)O(n)+(a) + O --> Si(6)O(n+1)+(a) should be easier.
authors.affiliation: Institute of Functional Material Chemistry, Northeast Normal University, Changchun 130024, P. R. China.
authors.forename: Q J
authors.initials: QJ
authors.lastname: Zang
authors.forename: Z M
authors.initials: ZM
authors.lastname: Su
authors.forename: W C
authors.initials: WC
authors.lastname: Lu
authors.forename: C Z
authors.initials: CZ
authors.lastname: Wang
authors.forename: K M
authors.initials: KM
authors.lastname: Ho