Methylchloride adsorbed on Si(0 0 1): an ab initio study

We present ab initio calculations of the adsorption of methylchloride (CH3Cl) on Si(0 0 1). Among multiple plausible adsorption geometries, we find five thermodynamically favorable configurations. These lead to strong geometrical changes in the Si surface structure as well as to significant charge transfer processes. The stability of the adsorption structures is discussed in terms of electrostatics. The results are compared to recent experimental and theoretical findings. # 2004 Elsevier B.V. All rights reserved