Shape and Size Dependence of Electronic Properties of InSb Diamondoids and Nanocrystals: A Density Functional Theory Study

[摘要] Shape and size dependence of electronic properties of InSb diamondoids and nanocrystals is investigated using density functional theory. Cluster and large unit cell methods are combined with molecular orbital methods to obtain electronic structure of InSb diamondoids and nanocrystals. Starting from the simple molecules of hydrogenated InSb clusters such as InSbH6, In3Sb3H12, InSb-diamantane, InSb-tetramantane, and InSb-hexamantane and ending with InSb large unit cell method we were able to obtain the electronic structure of a wide range of InSb nanostructures. Results showed that energy gap and In–Sb bond lengths generally decrease as the number of atoms increases with remarkable dependence on the shape of the molecule or nanocrystal. Atomic charges, tetrahedral angles, and bond lengths are used to compare different sizes, locations, and shapes of InSb diamondoids and nanocrystals.

[发布日期] 2013-12-09