Charles W. Bauschlicher Jr., Byron H. Lengsfield III, et al.
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.
Charles W. Bauschlicher Jr., Byron H. Lengsfield III, et al.
The Journal of Chemical Physics
Charles W. Bauschlicher Jr., Paul S. Bagus, et al.
The Journal of Chemical Physics
Paul S. Bagus, Charles W. Bauschlicher Jr., et al.
The Journal of Chemical Physics
Gianfranco Pacchioni, Francesc Illas, et al.
The Journal of Chemical Physics