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  • Title: Theoretical study of vibration-phonon coupling of H adsorbed on a Si(100) surface.
    Author: Andrianov I, Saalfrank P.
    Journal: J Chem Phys; 2006 Jan 21; 124(3):034710. PubMed ID: 16438603.
    Abstract:
    In this paper a perturbation-theory study of vibrational lifetimes for the bending and stretching modes of hydrogen adsorbed on a Si(100) surface is presented. The hydrogen-silicon interaction is treated with a semiempirical bond-order potential. Calculations are performed for H-Si clusters of different sizes. The finite lifetime is due to vibration-phonon coupling, which is assumed to be linear or bilinear in the phonon and nonlinear in the H-Si stretching and bending modes. Lifetimes and vibrational transition rates are evaluated with one- and two-phonon processes taken into account. Temperature effects are also discussed. In agreement with the experiment and previous theoretical treatment it is found that the H-Si (upsilon(s) = 1) stretching vibration decays on a nanosecond timescale, whereas for the H-Si (upsilon(b) = 1) bending mode a picosecond decay is predicted. For higher-excited vibrations, simple scaling laws are found if the excitation energies are not too large. The relaxation mechanisms for the excited H-Si stretching and the H-Si bending modes are analyzed in detail.
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