Self-consistent electronic band-structure determination of the chemisorption bond length of oxygen on Al(111)

Ding Sheng Wang, Arthur J Freeman, H. Krakauer

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The electronic structure of a five-layer Al(111) film with an adsorbed oxygen overlayer on each side is calculated by the self-consistent linearized augmented plane wave (LAPW) method with dz, the interplanar distance between the oxygen and Al surface plane set equal to 1.33 in accordance with the value given by low-energy electron diffraction measurements. Comparison of the results (work function, position, and dispersion of the O 2p bands) with our earlier self-consistent LAPW results obtained with dz=0.70 [the extended x-ray absorption fine-structure (EXAFS) value] and with experiment shows that a definite choice can be made of the correct geometry for the chemisorption phase. We find better agreement when the EXAFS value of dz is used and conclude that the length of the chemisorption bond distance, OAl, on Al(111) is 1.79 as given by the EXAFS experiment.

Original languageEnglish
Pages (from-to)3104-3107
Number of pages4
JournalPhysical Review B
Volume24
Issue number6
DOIs
Publication statusPublished - 1981

Fingerprint

Bond length
Chemisorption
x ray absorption
Band structure
chemisorption
fine structure
Oxygen
X rays
plane waves
oxygen
electronics
Low energy electron diffraction
Electronic structure
electron diffraction
Experiments
electronic structure
Geometry
geometry
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Self-consistent electronic band-structure determination of the chemisorption bond length of oxygen on Al(111). / Wang, Ding Sheng; Freeman, Arthur J; Krakauer, H.

In: Physical Review B, Vol. 24, No. 6, 1981, p. 3104-3107.

Research output: Contribution to journalArticle

@article{13ee044ad2ce41fda6e812778fd97513,
title = "Self-consistent electronic band-structure determination of the chemisorption bond length of oxygen on Al(111)",
abstract = "The electronic structure of a five-layer Al(111) film with an adsorbed oxygen overlayer on each side is calculated by the self-consistent linearized augmented plane wave (LAPW) method with dz, the interplanar distance between the oxygen and Al surface plane set equal to 1.33 in accordance with the value given by low-energy electron diffraction measurements. Comparison of the results (work function, position, and dispersion of the O 2p bands) with our earlier self-consistent LAPW results obtained with dz=0.70 [the extended x-ray absorption fine-structure (EXAFS) value] and with experiment shows that a definite choice can be made of the correct geometry for the chemisorption phase. We find better agreement when the EXAFS value of dz is used and conclude that the length of the chemisorption bond distance, OAl, on Al(111) is 1.79 as given by the EXAFS experiment.",
author = "Wang, {Ding Sheng} and Freeman, {Arthur J} and H. Krakauer",
year = "1981",
doi = "10.1103/PhysRevB.24.3104",
language = "English",
volume = "24",
pages = "3104--3107",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "6",

}

TY - JOUR

T1 - Self-consistent electronic band-structure determination of the chemisorption bond length of oxygen on Al(111)

AU - Wang, Ding Sheng

AU - Freeman, Arthur J

AU - Krakauer, H.

PY - 1981

Y1 - 1981

N2 - The electronic structure of a five-layer Al(111) film with an adsorbed oxygen overlayer on each side is calculated by the self-consistent linearized augmented plane wave (LAPW) method with dz, the interplanar distance between the oxygen and Al surface plane set equal to 1.33 in accordance with the value given by low-energy electron diffraction measurements. Comparison of the results (work function, position, and dispersion of the O 2p bands) with our earlier self-consistent LAPW results obtained with dz=0.70 [the extended x-ray absorption fine-structure (EXAFS) value] and with experiment shows that a definite choice can be made of the correct geometry for the chemisorption phase. We find better agreement when the EXAFS value of dz is used and conclude that the length of the chemisorption bond distance, OAl, on Al(111) is 1.79 as given by the EXAFS experiment.

AB - The electronic structure of a five-layer Al(111) film with an adsorbed oxygen overlayer on each side is calculated by the self-consistent linearized augmented plane wave (LAPW) method with dz, the interplanar distance between the oxygen and Al surface plane set equal to 1.33 in accordance with the value given by low-energy electron diffraction measurements. Comparison of the results (work function, position, and dispersion of the O 2p bands) with our earlier self-consistent LAPW results obtained with dz=0.70 [the extended x-ray absorption fine-structure (EXAFS) value] and with experiment shows that a definite choice can be made of the correct geometry for the chemisorption phase. We find better agreement when the EXAFS value of dz is used and conclude that the length of the chemisorption bond distance, OAl, on Al(111) is 1.79 as given by the EXAFS experiment.

UR - http://www.scopus.com/inward/record.url?scp=4243216574&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=4243216574&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.24.3104

DO - 10.1103/PhysRevB.24.3104

M3 - Article

VL - 24

SP - 3104

EP - 3107

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 6

ER -