Please use this identifier to cite or link to this item:
|Title:||Composition dependent properties of GaAs clusters|
|Keywords:||Ab initio calculations|
|Citation:||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|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Sep 25, 2018
WEB OF SCIENCETM
checked on Sep 17, 2018
checked on Sep 21, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.