Structure and vibrations of Ga(n)N(n) (n = 3-10) clusters.

Full 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.

Author information

Author/s: Qu, Yuhui (Y); Ma, Wanyong (W); Bian, Xiufang (X); Tang, Hongwei (H); Tian, Weixing (W);

Affiliation: Department of Chemistry, Shandong Institute of Light Industry, Shandong, 999 Erhuan East Road, Jinan 250100, PR China. qyh88(-atsign-)eyou.com

Journal and publication information

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (Spectrochim Acta A Mol Biomol Spectrosc), published in England. (Language: eng)

Reference: 2006-Feb; vol 63 (issue 2) : pp 272-5

Dates: Created 2006/01/27; Completed 2006/04/03; Revised 2006/11/15;

PMID: 16406788, status: MEDLINE (last retrieval date: 2/18/2009, IMS Date: )

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