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 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
H and the W(001) Surface Reconstructions : Local Bonding to Surface States. / Weinert, M.; Freeman, Arthur J; Ohnishi, S.
In: Physical Review Letters, Vol. 56, No. 21, 1986, p. 2295-2298.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - H and the W(001) Surface Reconstructions
T2 - Local Bonding to Surface States
AU - Weinert, M.
AU - Freeman, Arthur J
AU - Ohnishi, S.
PY - 1986
Y1 - 1986
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevLett.56.2295
DO - 10.1103/PhysRevLett.56.2295
M3 - Article
VL - 56
SP - 2295
EP - 2298
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 21
ER -