Shape and Size Dependence of Electronic Properties of InSb Diamondoids and Nanocrystals: A Density Functional Theory Study
Figure 2
(a) 54-atom (In27Sb27) and (b) 64-atom (In32Sb32) LUC that represent the core of 470 and 512 combined In and Sb atoms cluster (after adding the periodically repeated cells), respectively. PBE/STO-3G method is used for the LUC calculations.