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 ${R}_{\ensuremath{\perp}}=0.88$ \AA{} and ${\ensuremath{\omega}}_{\ensuremath{\perp}}=55$ meV and (2) the surface oxide state with ${R}_{\ensuremath{\perp}}=0.26$ \AA{} and ${\ensuremath{\omega}}_{\ensuremath{\perp}}=38$ meV. We suggest that the radical state dominates for $p(2\ifmmode\times\else\texttimes\fi{}2)$ and that the oxide state dominates for $c(2\ifmmode\times\else\texttimes\fi{}2)$. We find that atomic H, Cl, and S lead to only one low-lying state.

Group Members

William A. Goddard III

Charles and Mary Ferkel Professor