title: Structure and vibrations of Ga(n)N(n) (n = 3-10) clusters.
abstract: The structure and harmonic vibrations of Ga(n)N(n) (n = 3-10) clusters have been investigated using the B3LYP (Becke 3-parameter-Lee-Yang-Parr) density functional theory. All structures are found to be cumulenic D(nh) rings (equal bonds, alternating angles), with one intense out of plane mode and three infrared-active degenerate modes, of which the highest one is extremely intense and asymptotically increases to 1029 cm(-1) for n = 10. Comparisons with C2n, B(n)N(n), and Al(n)N(n) clusters, the structure and bonding type for the Ga(n)N(n) (n=3-10) clusters are consistent with those of the C2n (n = 3, 5, 7, ...) clusters, the B(n)N(n) (n = 3-10), and Al(n)N(n) (n = 3-9) clusters.
authors.affiliation: Department of Chemistry, Shandong Institute of Light Industry, Shandong, 999 Erhuan East Road, Jinan 250100, PR China. qyh88@eyou.com
authors.forename: Yuhui
authors.initials: Y
authors.lastname: Qu
authors.forename: Wanyong
authors.initials: W
authors.lastname: Ma
authors.forename: Xiufang
authors.initials: X
authors.lastname: Bian
authors.forename: Hongwei
authors.initials: H
authors.lastname: Tang
authors.forename: Weixing
authors.initials: W
authors.lastname: Tian
mesh_terms: D005708:Gallium / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D014732:Vibration
chemical_list: D005708:Gallium