Mechanisms and energetics of SiH3 adsorption on the pristine Si(0 0 1)- (2×1) surface

Stephen P. Walch, Shyam Ramalingam, Saravanapriyan Sriraman, Eray S. Aydil, Dimitrios Maroudas

Research output: Contribution to journalArticlepeer-review


A theoretical study is presented of the adsorption mechanisms and energetics of the silyl (SiH3) radical on the pristine Si(001)-(2×1) surface based on density functional theory and molecular-dynamics (MD) simulations. Adsorption mechanisms include: (i) SiH3 attachment to a surface dangling bond, (ii) dissociative adsorption that involves insertion between dimer atoms and breaking of the dimer bond, (iii) bonding to two surface dimer atoms of neighboring pairs in the same dimer row, and (iv) bridging of neighboring dimer rows. The dissociative adsorption where the Si-Si surface dimer bond is broken is the most exothermic mechanism.

Original languageEnglish (US)
Pages (from-to)249-255
Number of pages7
JournalChemical Physics Letters
Issue number3-4
StatePublished - Aug 24 2001

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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