C Adsorption and Diffusion at the Si(001) Surface: Implications for SiC Growth

The adsorption and diffusion of C adatoms on a-p(2×1) Si(0 0 1) has been investigated via first principles molecular dynamics. The study of the potential energy surface allows to locate the most favorable binding sites and the relative energy minima for a single adsorbed adatom. The energy surface is largely structured with deep minima and high maxima. This points at a low C mobility at the Si surface, at variance with different group IV adatoms, involving more covalent bonds.