Theoretical study of structural and vibrational properties of (AlP) < inf> n , (AlAs) < inf> n , (GaP) < inf> n , (GaAs) < inf> n , (InP) < inf> n , and (InAs) < inf> n clusters with n = 1, 2, 3

Document Type

Article

Publication Date

2-28-2002

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.

Publication Title

Journal of Physical Chemistry B

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