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


Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Pan, W; Zhu, T; Yang, W

Published Date

  • September 8, 1997

Published In

Volume / Issue

  • 107 / 10

Start / End Page

  • 3981 - 3985

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.474753

Citation Source

  • Scopus