The atomistic properties of lattice defects in nano-scale semiconductor crystallites were studied by using an improved non-orthogonal tight-binding molecular dynamics method. This non-orthogonal theory, with just 3 adjustable parameters, predicted values of the energies and bonding distances which were in excellent agreement with the ab initio results for small semiconductor clusters. This type of molecular dynamics scheme was applied to the calculation of lattice defects (dislocations) and γ-surfaces in small semiconductor crystallites with a size of 200 atoms. It was found that there were marked differences in the properties of lattice defects; between those in the bulk and those in nano-scale crystallites.

Atomistic Simulation of Lattice Defects in Nano-Scale Semiconductors - Minimal-Basis Tight Binding Molecular Dynamics. K.Masuda-Jindo, M.Menon, K.R.Subbaswamy, M.Aoki: Computational Materials Science, 1999, 14[1-4], 203-8