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

The structure and harmonic vibrations of AlnNn (n = 3-9) clusters have been investigated using the B3LYP (Becke 3-parameter-LeeYang-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 C-2n clusters and BnNn clusters, the structure and bonding type for the AlnNn clusters are consistent with those of the C-2n (n = 3, 5, 7,...) clusters and the BnNn clusters. (c) 2004 Elsevier B.V. All rights reserved.