Abstract
The validity of local-density theory for describing chemisorption bonding on a reactive-transition-metal surface is studied by means of self-consistent band calculations for c(2×2) O on Ni(001). We find O 2p bonding states 2 eV wide (and split by 1 eV) lying 5.5 eV below and the antibonding states just above the Fermi level in very good agreement with available spectroscopic data.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 4930-4934 |
| Number of pages | 5 |
| Journal | Physical Review B |
| Volume | 19 |
| Issue number | 10 |
| DOIs | |
| State | Published - 1979 |
ASJC Scopus subject areas
- Condensed Matter Physics