Structure and vibrations of Ga nN n ( n = 3–10) clusters

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 C 2 n , 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 C 2 n ( n = 3, 5, 7, …) clusters, the B n N n ( n = 3–10), and Al n N n ( n = 3–9) clusters.