科研之友
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摘要
The realistic nanoclusters of GaInPAs were completely optimized using the density functional approach. The structural properties of GaInPAs ladder, sheet and tube structures were discussed in terms of calculated energy, point symmetry and dipole moment. The electronic properties of GaInPAs clusters were studied with HOMO-LUMO gap, ionization potential, electron affinity and infrared spectrum. The HOMO-LUMO gap for GaInPAs ladder is low. The density-of-states spectrum provides the information about the distribution of charges in the cluster. The binding energy of GaInPAs ladder and sheet were found to be high. The GaInPAs sheet structure has the high value of embedding energy. The study on the GaInPAs nanoclusters will give an insight on the structural and electronic properties of GaInPAs nanoclusters.
