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

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

Research output: Contribution to journalArticle

Abstract

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
Volume344
Issue number3-4
DOIs
StatePublished - Aug 24 2001

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Dimers
dimers
Adsorption
adsorption
Atoms
Dangling bonds
attachment
Density functional theory
atoms
Molecular dynamics
insertion
molecular dynamics
density functional theory
Computer simulation
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Mechanisms and energetics of SiH3 adsorption on the pristine Si(0 0 1)- (2×1) surface. / Walch, Stephen P.; Ramalingam, Shyam; Sriraman, Saravanapriyan; Aydil, Eray; Maroudas, Dimitrios.

In: Chemical Physics Letters, Vol. 344, No. 3-4, 24.08.2001, p. 249-255.

Research output: Contribution to journalArticle

Walch, Stephen P. ; Ramalingam, Shyam ; Sriraman, Saravanapriyan ; Aydil, Eray ; Maroudas, Dimitrios. / Mechanisms and energetics of SiH3 adsorption on the pristine Si(0 0 1)- (2×1) surface. In: Chemical Physics Letters. 2001 ; Vol. 344, No. 3-4. pp. 249-255.
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