Journal of Chemical Physics, Vol.101, No.2, 1734-1737, 1994
First-Principles Molecular-Dynamics Study of Surface Vibrations and Vibrational-Mode Coupling on the H/Si(111)1X1 Surface
The vibrational dynamics of hydrogen on the H/Si(111)1X1 surface are studied using the first principles Car-Parrinello molecular dynamics method. The calculated frequencies of the surface vibrations are found to be in good agreement with experimental results. The combination band spectra indicate there are anharmonic couplings between the Si-H stretching mode and other lower frequency silicon surface phonon modes.