First-principles study of the structural and electronic properties of ethylene adsorption on Si(100)-(2×1) surface

Abstract

We present a first-principles density-functional study for ethylene adsorption on the Si(100)-(2$\times$ 1) surface. Ethylene is di-$\sigma$ bonded to the surface Si dimers with the adsorption energy of 1.81 eV. The dimer-maintained adsorption structure is found to be more stable than the dimer-cleaved one by 0.91 eV. Our calculations on the post-exposure of the ethylene-saturated surface to atomic hydrogen demonstrate the formation of Si-H bonds, the cleavage of the Si dimer bonds, and the minor changes for the chemisorbed ethylene, which is in good agreement with the recent experimental observations.