Si(100) surfaces: Atomic and electronic structures

Abstract

The surface atomic geometries of 2×1 and 4×2 reconstructed Si(100) are determined through energy-minimization calculations. Many possible structural models were tested. The results show the most favorable geometries for both the 2×1 and 4×2 surfaces to be that of asymmetric, partially ionic dimers. The surface atomic coordinates and electronic structures are discussed.