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Published March 1991 | Published
Journal Article Open

Electronic structure of small GaAs clusters


The electronic structure of small Ga_xAs_y clusters (x+y≤10) are calculated using the local density method. The calculation shows that even‐numbered clusters tend to be singlets, as opposed to odd‐numbered clusters which are open shell systems. This is in agreement with the experimental observations of even/odd alternations of the electron affinity and ionization potential. In the larger clusters, the atoms prefer an alternating bond arrangement; charge transfers are observed from Ga sites to As sites. This observation is also in agreement with recent chemisorption studies of ammonia on GaAs clusters. The close agreement between theoretical calculations and experimental results, together with the rich variation of electronic properties of GaAs clusters with composition makes GaAs clusters an ideal prototype system for the study of how electronic structure influences chemical reactivity.

Additional Information

© 1991 American Institute of Physics. Received 31 January 1991; accepted 13 March 1991. The authors acknowledge valuable discussions with Professor Arne Rosen and Professor Gustavo Scuseria. This research was supported by the U. S. Army Research Office, and the Robert A. Whelch Foundation.

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