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

Spectrochim Acta A Mol Biomol Spectrosc. 2006 Feb;63(2):272-5. doi: 10.1016/j.saa.2005.04.031. Epub 2006 Jan 6.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Gallium / chemistry*
  • Models, Chemical
  • Molecular Structure
  • Vibration*

Substances

  • Gallium