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

R. Ramprasad, D. A. Drabold, James Adams

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

1 Citation (Scopus)

Abstract

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 publicationMaterials Research Society Symposium Proceedings
EditorsSeshu B. Desu, David B. Beach, Bruce W. Wessels, Suleyman Gokoglu
Place of PublicationPittsburgh, PA, United States
PublisherPubl by Materials Research Society
Pages381-386
Number of pages6
Volume317
ISBN (Print)1558992162
StatePublished - 1994
Externally publishedYes
EventProceedings of the 1993 Fall Meeting of the Materials Research Society - Boston, MA, USA
Duration: Nov 29 1993Dec 3 1993

Other

OtherProceedings of the 1993 Fall Meeting of the Materials Research Society
CityBoston, MA, USA
Period11/29/9312/3/93

Fingerprint

Chemisorption
Oxygen
Surface relaxation
Atoms
Monolayers
Adsorption
Experiments

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Ramprasad, R., Drabold, D. A., & Adams, J. (1994). Density-functional study of chemisorption of oxygen on Al(111). In S. B. Desu, D. B. Beach, B. W. Wessels, & S. Gokoglu (Eds.), Materials Research Society Symposium Proceedings (Vol. 317, pp. 381-386). Pittsburgh, PA, United States: Publ by Materials Research Society.

Density-functional study of chemisorption of oxygen on Al(111). / Ramprasad, R.; Drabold, D. A.; Adams, James.

Materials Research Society Symposium Proceedings. ed. / Seshu B. Desu; David B. Beach; Bruce W. Wessels; Suleyman Gokoglu. Vol. 317 Pittsburgh, PA, United States : Publ by Materials Research Society, 1994. p. 381-386.

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

Ramprasad, R, Drabold, DA & Adams, J 1994, Density-functional study of chemisorption of oxygen on Al(111). in SB Desu, DB Beach, BW Wessels & S Gokoglu (eds), Materials Research Society Symposium Proceedings. vol. 317, Publ by Materials Research Society, Pittsburgh, PA, United States, pp. 381-386, Proceedings of the 1993 Fall Meeting of the Materials Research Society, Boston, MA, USA, 11/29/93.
Ramprasad R, Drabold DA, Adams J. Density-functional study of chemisorption of oxygen on Al(111). In Desu SB, Beach DB, Wessels BW, Gokoglu S, editors, Materials Research Society Symposium Proceedings. Vol. 317. Pittsburgh, PA, United States: Publ by Materials Research Society. 1994. p. 381-386
Ramprasad, R. ; Drabold, D. A. ; Adams, James. / Density-functional study of chemisorption of oxygen on Al(111). Materials Research Society Symposium Proceedings. editor / Seshu B. Desu ; David B. Beach ; Bruce W. Wessels ; Suleyman Gokoglu. Vol. 317 Pittsburgh, PA, United States : Publ by Materials Research Society, 1994. pp. 381-386
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