Electronic structure of small GaAs clusters. II

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Abstract
The electronic and geometrical structures of GaxAsy(x + y = 3–10) clusters in nonstoichiometric (x≠y) compositions have been calculated using the local-spin-density method. The results show that all even-numbered GaxAsy(x + y = even) clusters have closed shell electronic structures. The calculated ionization potential and electron affinity for the even-numbered clusters are distinctively different from the neighboring odd-numbered clusters, forming an even/odd alternating pattern with increasing cluster size. This calculation, combined with the results from an earlier calculation for stoichiometric compositions (x=y), shows that the electronic ground states of even-numbered gallium arsenide clusters in the size range 4–10 atoms are closed-shell singlet states with a substantial highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap.

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