Structure and vibrations of Ga(n)N(n) (n = 3-10) clusters.
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.
Qu
Yuhui
Y
Department of Chemistry, Shandong Institute of Light Industry, Shandong, 999 Erhuan East Road, Jinan 250100, PR China. qyh88@eyou.com
Ma
Wanyong
W
Bian
Xiufang
X
Tang
Hongwei
H
Tian
Weixing
W
D005708:Gallium / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D014732:Vibration
D005708:Gallium