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

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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.

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Journal of Physical Chemistry B