Article,
Benzene adsorption on Pt(111) - a theoretical study
Surface Review and letters, (1995)
Abstract
From crystal orbital calculations, benzene is found to chemisorb with
nearly equal binding energy on a hollow site and on a bridge site
of the Pt(111) face. The chemisorption is stronger and involves larger
molecular distortions than on palladium and rhodium surfaces in agreement
with experiment. On the hollow site, the benzene molecule undergoes
a Kekule distortion. On the bridge site found experimentally (with
or without coadsorbed CO), the benzene molecule undergoes a local
C-2u distortion with long and short C-C bonds also in qualitative
agreement with experiment. The favored azimuthal orientation of pure
benzene coincides with that found experimentally only in the presence
of CO. According to calculations, CO adsorption is found to weaken
the benzene adsorption and reduce its metal-induced distortions but
preserved the same orientation.
Tags
- analysis;
- brillouin
- electron-energy
- extended
- huckel;
- intensity
- leed
- loss;
- metal-surface;
- platinum;
- points;
- science}
- special
- spectroscopy;
- surface-chemistry;
- toluene;
- zone;
- {surface
