Self-consistent electronic structure of chemisorption bonding: C (2×2) O on Ni(001)

C. S. Wang, Arthur J Freeman

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

The validity of local-density theory for describing chemisorption bonding on a reactive-transition-metal surface is studied by means of self-consistent band calculations for c(2×2) O on Ni(001). We find O 2p bonding states 2 eV wide (and split by 1 eV) lying 5.5 eV below and the antibonding states just above the Fermi level in very good agreement with available spectroscopic data.

Original languageEnglish
Pages (from-to)4930-4934
Number of pages5
JournalPhysical Review B
Volume19
Issue number10
DOIs
Publication statusPublished - 1979

Fingerprint

Chemisorption
chemisorption
Electronic structure
electronic structure
Fermi level
metal surfaces
Transition metals
transition metals

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Self-consistent electronic structure of chemisorption bonding : C (2×2) O on Ni(001). / Wang, C. S.; Freeman, Arthur J.

In: Physical Review B, Vol. 19, No. 10, 1979, p. 4930-4934.

Research output: Contribution to journalArticle

@article{e7e64690ff534107a3cc503f4f60bf2a,
title = "Self-consistent electronic structure of chemisorption bonding: C (2×2) O on Ni(001)",
abstract = "The validity of local-density theory for describing chemisorption bonding on a reactive-transition-metal surface is studied by means of self-consistent band calculations for c(2×2) O on Ni(001). We find O 2p bonding states 2 eV wide (and split by 1 eV) lying 5.5 eV below and the antibonding states just above the Fermi level in very good agreement with available spectroscopic data.",
author = "Wang, {C. S.} and Freeman, {Arthur J}",
year = "1979",
doi = "10.1103/PhysRevB.19.4930",
language = "English",
volume = "19",
pages = "4930--4934",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "10",

}

TY - JOUR

T1 - Self-consistent electronic structure of chemisorption bonding

T2 - C (2×2) O on Ni(001)

AU - Wang, C. S.

AU - Freeman, Arthur J

PY - 1979

Y1 - 1979

N2 - The validity of local-density theory for describing chemisorption bonding on a reactive-transition-metal surface is studied by means of self-consistent band calculations for c(2×2) O on Ni(001). We find O 2p bonding states 2 eV wide (and split by 1 eV) lying 5.5 eV below and the antibonding states just above the Fermi level in very good agreement with available spectroscopic data.

AB - The validity of local-density theory for describing chemisorption bonding on a reactive-transition-metal surface is studied by means of self-consistent band calculations for c(2×2) O on Ni(001). We find O 2p bonding states 2 eV wide (and split by 1 eV) lying 5.5 eV below and the antibonding states just above the Fermi level in very good agreement with available spectroscopic data.

UR - http://www.scopus.com/inward/record.url?scp=0012979469&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0012979469&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.19.4930

DO - 10.1103/PhysRevB.19.4930

M3 - Article

AN - SCOPUS:0012979469

VL - 19

SP - 4930

EP - 4934

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 10

ER -