title: An ab initio calculation study of silicon and carbon binary clusters C7Si(n) (n = 1-7).
abstract: Binary C(7)Si(n) (n = 1-7) clusters are studied using density functional calculations at the level of B3LYP/6-311G(d). Lowest-energy structures have been determined theoretically and their properties such as binding energies, second differences in energy and highest-occupied and lowest-unoccupied molecular orbital gaps have been analyzed. It is found that the lowest-energy structures of the C(7)Si(n) (n = 1-7) clusters change from linear to planar when n ≥ 3, and in the planar structures C atoms prefer to form five- and six-membered rings surrounded by extra Si atoms in the form of the C(2)Si units.
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin, People's Republic of China.
authors.forename: Jing
authors.initials: J
authors.lastname: Zhang
authors.forename: Wen-Cai
authors.initials: WC
authors.lastname: Lu
authors.forename: Qing-Jun
authors.initials: QJ
authors.lastname: Zang
authors.forename: Li-Zhen
authors.initials: LZ
authors.lastname: Zhao
authors.forename: C Z
authors.initials: CZ
authors.lastname: Wang
authors.forename: K M
authors.initials: KM
authors.lastname: Ho