Abstract
The structural properties of the W(001)p(1×1)-2H system are predicted by use of all-electron total-energy calculations. Both the vibrational frequency (133 meV) and the work-function change (0.95 eV) are in excellent agreement with experiment at the calculated equilibrium H-W interlayer spacing of 1.12. A proposed electronic driving mechanism, which includes local bonding effects and depends on the character of the »2 surface-state wave functions, explains the various observed reconstructions of the clean-W(001) and H/W(001) systems, including symmetries and coverage dependence.
| Original language | English |
|---|---|
| Pages (from-to) | 2295-2298 |
| Number of pages | 4 |
| Journal | Physical Review Letters |
| Volume | 56 |
| Issue number | 21 |
| DOIs | |
| Publication status | Published - 1986 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
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Weinert, M., Freeman, A. J., & Ohnishi, S. (1986). H and the W(001) Surface Reconstructions: Local Bonding to Surface States. Physical Review Letters, 56(21), 2295-2298. https://doi.org/10.1103/PhysRevLett.56.2295