Vibrational energy relaxation dynamics of SiH stretching modes on stepped H/Si(111) 1×1 surfaces

Ying Chieh Sun*, Huadong Gai, Gregory A. Voth

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


The vibrational energy relaxation rates of excited SiH stretching modes on the monohydride steps of miscut H/Si(111) 1×1 surfaces are calculated using Bloch-Redfield theory combined with classical molecular dynamics (MD) simulation. The structure and vibrational frequencies of the surface are first investigated using the Car-Parrinello ab initio MD method. The calculated SiSiH bending frequencies and relaxed structures are then used to refine the empirical potential for the classical MD simulations. The lifetime of the excited SiH stretching mode at the step is found to be shorter than the modes on the terrace. Both the magnitude and the trend of the calculated results agree well with the experimental measurement on the 9° monohydride stepped surface. The vibrational relaxation rate of the SiH stretching modes on the 15° monohydride stepped surface are also calculated and predicted to have a slightly shorter lifetime than for the 9° surface.

Original languageEnglish
Pages (from-to)357-368
Number of pages12
JournalChemical Physics
Issue number3
Publication statusPublished - 1995 Nov 15
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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