A first-principles study of oxygen adsorption and interaction with Al adatoms on Al(110)

Yogesh Tiwary, Kristen Ann Fichthorn

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We use first-principles density-functional theory to identify several stable binding sites for adsorbed O2 and O on Al(110). Our calculations indicate that it is energetically favorable for O2 to dissociate to two atoms on Al(110). When O2 dissociates, it is energetically favorable for the resulting O atoms to exist as dimers. We identify several possible configurations for O dimers on this surface, and quantify atomic interactions between an Al adatom and these dimers. Our work provides insight into the initial stages of oxidation of Al(110), as well as the role of oxygen impurities in Al thin-film epitaxy.

Original languageEnglish (US)
Pages (from-to)1391-1396
Number of pages6
JournalSurface Science
Volume605
Issue number15-16
DOIs
StatePublished - Jan 1 2011

Fingerprint

Adatoms
Dimers
adatoms
dimers
Oxygen
Adsorption
adsorption
oxygen
Atoms
atomic interactions
interactions
Binding sites
Epitaxial growth
epitaxy
Density functional theory
atoms
Binding Sites
Impurities
density functional theory
Thin films

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

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abstract = "We use first-principles density-functional theory to identify several stable binding sites for adsorbed O2 and O on Al(110). Our calculations indicate that it is energetically favorable for O2 to dissociate to two atoms on Al(110). When O2 dissociates, it is energetically favorable for the resulting O atoms to exist as dimers. We identify several possible configurations for O dimers on this surface, and quantify atomic interactions between an Al adatom and these dimers. Our work provides insight into the initial stages of oxidation of Al(110), as well as the role of oxygen impurities in Al thin-film epitaxy.",
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A first-principles study of oxygen adsorption and interaction with Al adatoms on Al(110). / Tiwary, Yogesh; Fichthorn, Kristen Ann.

In: Surface Science, Vol. 605, No. 15-16, 01.01.2011, p. 1391-1396.

Research output: Contribution to journalArticle

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AB - We use first-principles density-functional theory to identify several stable binding sites for adsorbed O2 and O on Al(110). Our calculations indicate that it is energetically favorable for O2 to dissociate to two atoms on Al(110). When O2 dissociates, it is energetically favorable for the resulting O atoms to exist as dimers. We identify several possible configurations for O dimers on this surface, and quantify atomic interactions between an Al adatom and these dimers. Our work provides insight into the initial stages of oxidation of Al(110), as well as the role of oxygen impurities in Al thin-film epitaxy.

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