FIRST-PRINCIPLES MOLECULAR-DYNAMICS STUDY OF SURFACE VIBRATIONS AND VIBRATIONAL-MODE COUPLING ON THE H SI(111)1X1 SURFACE/

Authors
GAI HD VOTH GA
Citation
Hd. Gai et Ga. Voth, FIRST-PRINCIPLES MOLECULAR-DYNAMICS STUDY OF SURFACE VIBRATIONS AND VIBRATIONAL-MODE COUPLING ON THE H SI(111)1X1 SURFACE/, The Journal of chemical physics, 101(2), 1994, pp. 1734-1737
Citations number
22
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
101
Issue
2
Year of publication
1994
Pages
1734 - 1737
Database
ISI
SICI code
0021-9606(1994)101:2<1734:FMSOSV>2.0.ZU;2-1
Abstract
The vibrational dynamics of hydrogen on the H/Si(111)1X1 surface are s tudied using the first principles Car-Parrinello molecular dynamics me thod. The calculated frequencies of the surface vibrations are found t o be in good agreement with experimental results. The combination band spectra indicate there are anharmonic couplings between the Si-H stre tching mode and other lower frequency silicon surface phonon modes.