Firsthyphen;principles molecular dynamics study of surface vibrations and vibrational mode coupling on the H/Si(111)1times;1 surface

摘要

The vibrational dynamics of hydrogen on the H/Si(111)1times;1 surface are studied using the first principles Carndash;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 Sindash;H stretching mode and other lower frequency silicon surface phonon modes.