Covalent bonding of sulfur on Ni(001): S as a prototypical adsorbate catalytic poisoner

Journal Article · Fri Sep 15 04:00:00 EDT 1989 · Physical Review (Section) B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.40.5359· OSTI ID:5424288

Fu, C L ^[1]; Freeman, A J ^[2]

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1. Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208 (US) Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831
2. Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208

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 A. 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 (0.12{mu}{sub {ital B}}) is obtained. The indirect long-range (screening) interaction is manifested in a layer-dependent oscillatory on-site charge transfer between {ital e}{sub {ital g}} and {ital t}{sub 2{ital g}} symmetry states for Ni inner layers.

• DOE Contract Number: AC05-84OR21400
• OSTI ID: 5424288
• Journal Information: Physical Review (Section) B: Condensed Matter; (USA), Journal Name: Physical Review (Section) B: Condensed Matter; (USA) Vol. 40:8; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ADSORPTION
DENSITY
ELECTRONIC STRUCTURE
ELEMENTS
FUNCTIONALS
FUNCTIONS
LAYERS
MAGNETIC PROPERTIES
METALS
NICKEL
NONMETALS
ORIENTATION
PHYSICAL PROPERTIES
POTENTIALS
SCREENING
SELF-CONSISTENT FIELD
SORPTION
SPIN ORIENTATION
SULFUR
SURFACES
TRANSITION ELEMENTS