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

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

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

11 引文 斯高帕斯(Scopus)

摘要

The vibrational energy relaxation rates of excited Si-H stretching modes on the monohydride step 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 Si-Si-H bending frequencies and relaxed structures are then used to refine the empirical potential for the classical MD simulations. The lifetime of the excited Si-H 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 Si-H 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)11-22
頁數12
期刊Chemical Physics
205
發行號1-2 SPEC. ISS.
DOIs
出版狀態已發佈 - 1996 4月 15
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ASJC Scopus subject areas

  • 物理與天文學 (全部)
  • 物理與理論化學

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