Abstract
The effects of sulfur, as a prototypical catalytic poisoner on the structural, electronic, and magnetic properties of Ni(001) are investigated with the highly precise full-potential linearzed augmented-plane-wave method. The Si-Ni interlayer distance is determined to be 1.36. The poisoning is found to be caused by local Ni-S covalent-bond formation and the lone-pair density polarization on the S site. A nearly magnetically dead Ni surface layer (0.12B) is obtained. The indirect long-range (screening) interaction is manifested in a layer-dependent oscillatory on-site charge transfer between eg and t2g symmetry states for Ni inner layers.
| Original language | English |
|---|---|
| Pages (from-to) | 5359-5362 |
| Number of pages | 4 |
| Journal | Physical Review B |
| Volume | 40 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 1989 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Covalent bonding of sulfur on Ni(001) : S as a prototypical adsorbate catalytic poisoner. / Fu, C. L.; Freeman, Arthur J.
In: Physical Review B, Vol. 40, No. 8, 1989, p. 5359-5362.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Covalent bonding of sulfur on Ni(001)
T2 - S as a prototypical adsorbate catalytic poisoner
AU - Fu, C. L.
AU - Freeman, Arthur J
PY - 1989
Y1 - 1989
N2 - The effects of sulfur, as a prototypical catalytic poisoner on the structural, electronic, and magnetic properties of Ni(001) are investigated with the highly precise full-potential linearzed augmented-plane-wave method. The Si-Ni interlayer distance is determined to be 1.36. The poisoning is found to be caused by local Ni-S covalent-bond formation and the lone-pair density polarization on the S site. A nearly magnetically dead Ni surface layer (0.12B) is obtained. The indirect long-range (screening) interaction is manifested in a layer-dependent oscillatory on-site charge transfer between eg and t2g symmetry states for Ni inner layers.
AB - The effects of sulfur, as a prototypical catalytic poisoner on the structural, electronic, and magnetic properties of Ni(001) are investigated with the highly precise full-potential linearzed augmented-plane-wave method. The Si-Ni interlayer distance is determined to be 1.36. The poisoning is found to be caused by local Ni-S covalent-bond formation and the lone-pair density polarization on the S site. A nearly magnetically dead Ni surface layer (0.12B) is obtained. The indirect long-range (screening) interaction is manifested in a layer-dependent oscillatory on-site charge transfer between eg and t2g symmetry states for Ni inner layers.
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U2 - 10.1103/PhysRevB.40.5359
DO - 10.1103/PhysRevB.40.5359
M3 - Article
AN - SCOPUS:0037556470
VL - 40
SP - 5359
EP - 5362
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 8
ER -