Structure and vibrations of AlnNn (n = 3-9) clusters

The structure and harmonic vibrations of Al(n)N(n) (n = 3-9) 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 thr...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2005-06, Vol.61 (8), p.1877-1880
Main Authors: Qu, Yuhui, Bian, Xiufang
Format: Article
Language:English
Subjects:
Aluminum Compounds - chemistry
Molecular Conformation
Molecular Structure
Nitrates - chemistry
Normal Distribution
Software
Spectrophotometry - methods
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Summary:The structure and harmonic vibrations of Al(n)N(n) (n = 3-9) 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 1217 cm(-1) for n = 9. Comparisons with C2n clusters and B(n)N(n) clusters, the structure and bonding type for the Al(n)N(n) clusters are consistent with those of the C2n (n = 3, 5, 7, ...) clusters and the B(n)N(n) clusters.
ISSN:1386-1425
DOI:10.1016/j.saa.2004.07.015