Publications [#235104] of Weitao Yang

Journal Articles
  1. Pan, W; Zhu, T; Yang, W, First-principles study of the structural and electronic properties of ethylene adsorption on Si(100)-(2×1) surface, The Journal of Chemical Physics, vol. 107 no. 10 (1997), pp. 3981-3985 .

    We present a first-principles density-functional study for ethylene adsorption on the Si(100)-(2×1) surface. Ethylene is di-σ 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. © 1997 American Institute of Physics.