Origin of the difference of the coverage-dependent vibrational shift for S on Ni(100) and O on Ni(100).
TL;DR: 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.
Abstract: The p(2 x 2) and c(2 x 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.
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