Theoretical Study of Structural and Vibrational Properties of (AlP)<i>_n</i>, (AlAs)<i>_n</i>, (GaP)<i>_n</i>, (GaAs)<i>_n</i>, (InP)<i>_n</i>, and (InAs)<i>_n</i> Clusters with <i>n</i> = 1, 2, 3

Abstract

The structure, geometry, and vibrational frequencies of several isomers of small group III−V (MX)n clusters (n = 1, 2, 3; M = Al, Ga, In; X = P, As) have been investigated using density functional theory. The results reveal the same behavior as in the nitride clusters for monomers and dimers. The Al trimers exhibit a D3h structure like the nitride, but the gallium and indium trimers exhibit a three-dimensional structure of Cs symmetry. The existence of strong X−X bonds dominates both the structure and the vibrations of the Ga and In trimers.