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Title: Computational study on GaAs microclusters
Authors: Boo, T.B.
Kwong, H.H.
Feng, Y.P. 
Keywords: Ab initio
Compositional variation
Density-functional theory
Electronic structure
Gallium arsenide
Molecular cluster
Issue Date: 2002
Citation: Boo, T.B.,Kwong, H.H.,Feng, Y.P. (2002). Computational study on GaAs microclusters. Key Engineering Materials 227 : 177-182. ScholarBank@NUS Repository.
Abstract: We have theoretically investigated the compositional variation of the neutral GaxAsN-x (N=6,8,10,12,14) microclusters in their non-stoichiometric ratio. Ground-state structures of the clusters are explored using the ab initio density functional theory with generalized gradient approximation. Structural, electronic and optical properties of these clusters are presented together with their compositional dependency.
Source Title: Key Engineering Materials
ISSN: 10139826
Appears in Collections:Staff Publications

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