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

Ying Chieh Sun, Huadong Gai, Gregory A. Voth

研究成果: 雜誌貢獻文章同行評審

2 引文 斯高帕斯(Scopus)

摘要

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.

原文英語
頁(從 - 到)357-368
頁數12
期刊Chemical Physics
200
發行號3
DOIs
出版狀態已發佈 - 1995 十一月 15

ASJC Scopus subject areas

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

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