Density-functional study of chemisorption of oxygen on Al(111)

R. Ramprasad, D. A. Drabold, J. B. Adams

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations


We present ab initio studies of oxygen adsorption on Al(111) using a density-functional local-orbital method. Our results indicate that, for very low oxygen exposures, the oxygen atoms are incorporated in the first Al(111) layer. For exposures corresponding to approximately a monolayer of oxygen, an ordered oxygen overlay with O atoms sitting on the 3-fold sites was seen. These results are consistent with EXAFS experiments. We have also studied clean Al surfaces and have analyzed their surface relaxations.

Original languageEnglish (US)
Title of host publicationMechanisms of Thin Film Evolution
EditorsSeshu B. Desu, David B. Beach, Bruce W. Wessels, Suleyman Gokoglu
PublisherPubl by Materials Research Society
Number of pages6
ISBN (Print)1558992162
StatePublished - Jan 1 1994
Externally publishedYes
EventProceedings of the 1993 Fall Meeting of the Materials Research Society - Boston, MA, USA
Duration: Nov 29 1993Dec 2 1993

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


OtherProceedings of the 1993 Fall Meeting of the Materials Research Society
CityBoston, MA, USA

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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