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Empirical-potential study of the dissociative chemisorption of SiH on the Si(001)2×1 surface

Physical Review B - Condensed Matter and Materials Physics, ISSN: 1550-235X, Vol: 60, Issue: 12, Page: 8686-8694
1999
  • 15
    Citations
  • 0
    Usage
  • 5
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    15
    • Citation Indexes
      15
  • Captures
    5

Article Description

Molecular dynamics simulations and potential energy calculations have been performed to investigate the dissociative chemisorption of disilane (SiH) on the Si(001)2×1 surface. These calculations have been carried out using the extended Brenner (XB) empirical potential. The minimum energy atomic configurations for SiH, SiH, and H-Si-Si-H(SiH) species chemisorbed on the Si(001)2×1 surface have been determined. The chemisorption of SiH radicals has been observed to occur predominantly at the dangling bond sites of the Si(001) surface. The most stable SiH configurations are found to be the on-dimer and intrarow structures. Seven different SiH chemisorption structures have been investigated and the on-dimer-B structure found to be the most energetically favorable. These theoretically predicted structures are discussed in the light of recent experimental studies. Comparison of the results of these XB potential energy calculations with all-electron ab initio cluster calculations has also been made for a number of these different chemisorption structures. © 1999 The American Physical Society.

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