Abstract
The electronic structure of a clean Mo(001) surface and the bonding between a dense [c(2×2)] Cs overlayer with the Mo(001) substrate are studied using all-electron local-density-functional theory and the full-potential linearized augmented-plane-wave (FLAPW) method for thin films. We find that Cs(s)-Mo(d) interactions lead to a shift of the high-lying surface state at » from 0.1 to 0.9 eV below the Fermi level and to a Cs(s)-Mo(d) band with an upward dispersion away from ». Furthermore, Cs(d)-Mo(d) interactions reduce the high Mo-surface-projected density of states at EF by shifting some of the Mo(d) bands [notably those midway between » and M of the Mo(001) surface Brillouin zone] to larger binding energies. In addition, Cs is found to induce unoccupied adsorbate-surface states of Cs p and d character, located 0.8 eV above the Fermi level. Similar to the case of tungsten metal, the lowering of the work function of Mo(001) due to Cs adsorption is explained by the formation of multiple surface dipoles involving a polarization of the Cs 6sderived states towards the transition metal and a counterpolarization of the Cs 5p states.
| Original language | English |
|---|---|
| Pages (from-to) | 4112-4122 |
| Number of pages | 11 |
| Journal | Physical Review B |
| Volume | 36 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 1987 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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All-electron local-density-functional theory of alkali-metal adsorption on transition-metal surfaces : Cs on Mo(001). / Chubb, S. R.; Wimmer, E.; Freeman, Arthur J; Hiskes, J. R.; Karo, A. M.
In: Physical Review B, Vol. 36, No. 8, 1987, p. 4112-4122.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - All-electron local-density-functional theory of alkali-metal adsorption on transition-metal surfaces
T2 - Cs on Mo(001)
AU - Chubb, S. R.
AU - Wimmer, E.
AU - Freeman, Arthur J
AU - Hiskes, J. R.
AU - Karo, A. M.
PY - 1987
Y1 - 1987
N2 - The electronic structure of a clean Mo(001) surface and the bonding between a dense [c(2×2)] Cs overlayer with the Mo(001) substrate are studied using all-electron local-density-functional theory and the full-potential linearized augmented-plane-wave (FLAPW) method for thin films. We find that Cs(s)-Mo(d) interactions lead to a shift of the high-lying surface state at » from 0.1 to 0.9 eV below the Fermi level and to a Cs(s)-Mo(d) band with an upward dispersion away from ». Furthermore, Cs(d)-Mo(d) interactions reduce the high Mo-surface-projected density of states at EF by shifting some of the Mo(d) bands [notably those midway between » and M of the Mo(001) surface Brillouin zone] to larger binding energies. In addition, Cs is found to induce unoccupied adsorbate-surface states of Cs p and d character, located 0.8 eV above the Fermi level. Similar to the case of tungsten metal, the lowering of the work function of Mo(001) due to Cs adsorption is explained by the formation of multiple surface dipoles involving a polarization of the Cs 6sderived states towards the transition metal and a counterpolarization of the Cs 5p states.
AB - The electronic structure of a clean Mo(001) surface and the bonding between a dense [c(2×2)] Cs overlayer with the Mo(001) substrate are studied using all-electron local-density-functional theory and the full-potential linearized augmented-plane-wave (FLAPW) method for thin films. We find that Cs(s)-Mo(d) interactions lead to a shift of the high-lying surface state at » from 0.1 to 0.9 eV below the Fermi level and to a Cs(s)-Mo(d) band with an upward dispersion away from ». Furthermore, Cs(d)-Mo(d) interactions reduce the high Mo-surface-projected density of states at EF by shifting some of the Mo(d) bands [notably those midway between » and M of the Mo(001) surface Brillouin zone] to larger binding energies. In addition, Cs is found to induce unoccupied adsorbate-surface states of Cs p and d character, located 0.8 eV above the Fermi level. Similar to the case of tungsten metal, the lowering of the work function of Mo(001) due to Cs adsorption is explained by the formation of multiple surface dipoles involving a polarization of the Cs 6sderived states towards the transition metal and a counterpolarization of the Cs 5p states.
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U2 - 10.1103/PhysRevB.36.4112
DO - 10.1103/PhysRevB.36.4112
M3 - Article
VL - 36
SP - 4112
EP - 4122
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 8
ER -