Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2007-06-01

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

Yuhui Qu, Youzhong Zhang

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 67(2) , 350-4, (2007)

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Abstract

The structure and harmonic vibrations of Be(n)O(n) (n=3-10) clusters have been investigated using 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 1597 cm(-1) for n=10. Comparisons with C(2n) clusters and B(n)N(n) clusters, the structure and bonding type for the Be(n)O(n) clusters are consistent with those of the C(2n) (n=3, 5, 7, ...) clusters and the B(n)N(n) clusters.