title: Photoelectron spectroscopy and density functional calculations of CuSi(n)- (n = 4-18) clusters.
abstract: We conducted a combined anion photoelectron spectroscopy and density functional theory study on the structural evolution of copper-doped silicon clusters, CuSi(n)(-) (n = 4-18). Based on the comparison between the experiments and theoretical calculations, CuSi(12)(-) is suggested to be the smallest fully endohedral cluster. The low-lying isomers of CuSi(n)(-) with n ≥ 12 are dominated by endohedral structures, those of CuSi(n)(-) with n < 12 are dominated by exohedral structures. The most stable structure of CuSi(12)(-) is a double-chair endohedral structure with the copper atom sandwiched between two chair-style Si(6) rings or, in another word, encapsulated in a distorted Si(12) hexagonal prism cage. CuSi(14)(-) has an interesting C(3h) symmetry structure, in which the Si(14) cage is composed by three four-membered rings and six five-membered rings.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
authors.forename: Hong-Guang
authors.initials: HG
authors.lastname: Xu
authors.forename: Miao Miao
authors.initials: MM
authors.lastname: Wu
authors.forename: Zeng-Guang
authors.initials: ZG
authors.lastname: Zhang
authors.forename: Jinyun
authors.initials: J
authors.lastname: Yuan
authors.forename: Qiang
authors.initials: Q
authors.lastname: Sun
authors.forename: Weijun
authors.initials: W
authors.lastname: Zheng