Photoelectron spectroscopy and density functional calculations of CuSi(n)- (n = 4-18) clusters.

The Journal of chemical physics

PubMedID: 22423839

Xu HG, Wu MM, Zhang ZG, Yuan J, Sun Q, Zheng W. Photoelectron spectroscopy and density functional calculations of CuSi(n)- (n = 4-18) clusters. J Chem Phys. 2012;136(10):104308.
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.