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|Title:||Composition dependent properties of GaAs clusters|
|Keywords:||Ab initio calculations|
|Source:||Kwong, H.H., Feng, Y.P., Boo, T.B. (2001-12-15). Composition dependent properties of GaAs clusters. Computer Physics Communications 142 (1-3) : 290-294. ScholarBank@NUS Repository. https://doi.org/10.1016/S0010-4655(01)00348-4|
|Abstract:||We used a combination of first principles electronic structure calculation and semi-empirical methods to study the composition dependence of physical properties of small and medium sized GaAs clusters. Structures and physical properties of Ga10-nAsn (n = 0, 1, 2, ..., 10) clusters were determined using the ab initio Hartree-Fock method, with the STO-3G basis set. It was found that the structures of these clusters strongly depend on the composition and generally As-rich clusters are more stable than Ga-rich clusters. The dipole moment, HOMO-LUMO gap, vertical ionization energy, vertical electron affinity also depend on composition of the clusters and show an even/odd alteration with the number of Ga atoms (or As atoms) in the cluster. © 2001 Elsevier Science B.V. All rights reserved.|
|Source Title:||Computer Physics Communications|
|Appears in Collections:||Staff Publications|
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