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

Spectrochim Acta A Mol Biomol Spectrosc. 2005 Jun;61(8):1877-80. doi: 10.1016/j.saa.2004.07.015. Epub 2004 Nov 11.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Aluminum Compounds / chemistry*
  • Molecular Conformation
  • Molecular Structure
  • Nitrates / chemistry*
  • Normal Distribution
  • Software
  • Spectrophotometry / methods*

Substances

  • Aluminum Compounds
  • Nitrates
  • aluminum nitride
  • aluminum nitrate