RECONSTRUCTION OF THE Si(100)-2 multiplied by 1 SURFACE.

Abstract

Based on self-consistent pseudopotential calculations of total energy and surface electronic structure, we question the validity of the buckled dimer model for the Si(100)-2 multiplied by 1. We present an alternative reconstruction model for this surface. In contrast to buckling, which is based on ionic bonding, our model is based on the reduction of the number of broken bonds present at the surface and a pi -bonding between the broken bonds.