Theoretic Study of the Structures and Electric Properties of N-Doped InSb Nanoclusters
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 .
J. N. Ding et al., "Theoretic Study of the Structures and Electric Properties of N-Doped InSb Nanoclusters", Key Engineering Materials, Vol. 483, pp. 574-578, 2011