The electronic and mechanical properties of the nanoscale materials were studied by using an ab initio molecular dynamics method and temperature dependent lattice Green's Function method. The core structures of dislocations in semiconductor crystallites composed of about 1000 atoms were calculated using the ab initio molecular dynamics method and compared with those in the corresponding bulk semiconductors. The core structures of both 30° and 90° partial dislocations in Si crystallites were found to be similar to those of the bulk Si crystals, but the excess energies of the dislocations were considerably smaller in the small semiconductor crystallites. The dislocation properties of C-related nanoscale materials were also investigated by using the temperature-dependent lattice Green’s function method, and it was shown that the thermodynamic and mechanical properties of the nanoscale materials were quite different to those of the corresponding bulk materials.

Study of Dislocations in Nanoscale Semiconductors by ab initio Molecular Dynamics and Lattice Green’s Function Methods. K.Masuda-Jindo, V.V.Hung, M.Menon: Physica Status Solidi C, 2005, 2[6], 1781-7