Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
94 (1991), S. 8015-8020
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The electronic structure of small GaxAsy 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.460135
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