Molecular-cluster studies of defects in silicon lattices. III. Dangling-bond reconstruction at the core of a 90°partial dislocation in silicon

The energetics of bond reconstruction at the core of a 90° partial dislocation in silicon has been studied by means of Hartree-Fock-Roothaan molecular-orbital linear-combination-of-atomic-orbitals self-consistent-field (HFR-MO-LCAO-SCF) computations on ${\mathrm{Si}}_5$ ${\mathrm{H}}_{10}$, ${\mathrm{Si}}_9$ ${\mathrm{H}}_{18}$, and ${\mathrm{Si}}_{10}$ ${\mathrm{H}}_{18}$ model molecular clusters. These studies show the reconstructed geometry to be the most favorable one. On the basis of these tentative results, the electronic structure and charge distribution of the ${\mathrm{Si}}_5$ ${\mathrm{H}}_{10}$ model cluster are analyzed and correlated to those of the dislocations in the solid.