Reconstruction and energetics for surfaces of silicon, diamond and β-SiC

Abstract

A semi-empirical potential energy function comprising two- and three-body interactions was employed in association with a Monte Carlo procedure to calculate the energies and structures for Si(100), Si(111), C diamond(100), C diamond(111) and various index planes of β-SiC surfaces. Calculated results for adatom and vacancy free surfaces, were found to be in fair agreement with experiments.