Adsorption of benzene on the Si(100) surface is studied from first principles. We find that the most stable configuration is a tetra-σ-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-σ-bonded, metastable structures, characterized by two C-Si bonds, and eventually converts into the lowest-energy configurations. These results are consistent with recent experiments.
@article{arxiv.cond-mat/0002007,
title = {Adsorption of benzene on Si(100) from first principles},
author = {Pier Luigi Silvestrelli and Francesco Ancilotto and Flavio Toigo},
journal= {arXiv preprint arXiv:cond-mat/0002007},
year = {2009}
}