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 Si₅{H}₁₀$, ${Si}₉H₁₈, and Si₁₀{H}₁₈$ 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 ${Si}₅H₁₀ model cluster are analyzed and correlated to those of the dislocations in the solid.