Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals: Ab Initio Calculations

Figure 3

The variation of tetrahedral angle between atoms starting from the arsenide terminated surface (H-As-Ga angle) until we reach the gallium terminated layer (As-Ga-H angle) at the opposite side of the nanocrystal (solid line) using cluster-HF geometrical optimization. This angle is compared with the ideal diamond and zincblende structure tetrahedral angle of 109.47° (broken line).