Abstract
The first-principle quantum mechanical method was used to investigate the structures and electric properties of N-doped. Doping of N atom to clusters is found to be energetically quite favorable except for n=16. Different from bulk material, the LUMO-HOMO energy gaps of the InnSbn(n=6-12,14,16,24) clusters are enlarged by doping of N. The analysis of the electron density of the HOMO and LUMO states was performed to understand the behavior .
Publisher
Trans Tech Publications, Ltd.
Subject
Mechanical Engineering,Mechanics of Materials,General Materials Science
Cited by
1 articles.
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