Evidence for Two States of Chemisorbed Oxygen on Ni(100)

Abstract
Generalized valence-bond calculations suggest that atomic oxygen chemisorbed on Ni(100) leads to two distinct low-lying states: (1) the radical state with R=0.88 Å and ω=55 meV and (2) the surface oxide state with R=0.26 Å and ω=38 meV. We suggest that the radical state dominates for p(2×2) and that the oxide state dominates for c(2×2). We find that atomic H, Cl, and S lead to only one low-lying state.
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