Paul S. Bagus, Henry F. Schaefer III
The Journal of Chemical Physics
The p(2×2) and c(2×2) coverages of S on Ni(100) are studied with a cluster model. Consistent with a recent lattice-dynamics study, the chemical contribution (rigid Ni lattice) to the coverage-dependent shift of the S vibrational energy is of opposite sign to that for O. Analysis of the cluster wave functions suggests that S becomes less negatively charged with coverage, while O becomes more ionic; however, this effect is small. © 1985 The American Physical Society.
Paul S. Bagus, Henry F. Schaefer III
The Journal of Chemical Physics
Paul S. Bagus, Charles W. Bauschlicher Jr.
Journal of Electron Spectroscopy and Related Phenomena
Bernard C. Laskowski, Paul S. Bagus
Surface Science
Gianfranco Pacchioni, Paul S. Bagus
Inorganic Chemistry