Adsorption of benzene on Si(100) from first principles

Abstract

Adsorption of benzene on the Si(100) surface is studied from first principles. We find that the most stable configuration is a tetra-$\sigma$-bonded structure characterized by one C-C double bond and four C-Si bonds. A similar structure, obtained by rotating the benzene molecule by 90 degrees, lies slightly higher in energy. However, rather narrow wells on the potential energy surface characterize these adsorption configurations. A benzene molecule impinging on the Si surface is most likely to be adsorbed in one of three different di-$\sigma$-bonded, metastable structures, characterized by two C-Si bonds, and eventually converts into the lowest-energy configurations. These results are consistent with recent experiments.

4 pages, RevTex, 2 PostScript gzipped figures

References in corpus (1)

• Maximally-localized Wannier functions for disordered systems: application to amorphous silicon

Cited by in corpus (3)

• Maximally localized Wannier functions: Theory and applications
• Self-consistent van der Waals density functional study of benzene adsorption on Si(100)
• Acetylene on Si(100) from first principles: adsorption geometries, equilibrium coverages and thermal decomposition