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

Yogesh Tiwary; Kristen A. Fichthorn

doi:10.1016/j.susc.2011.04.038

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

Yogesh Tiwary, Kristen A. Fichthorn

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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.

Original language	English (US)
Pages (from-to)	1391-1396
Number of pages	6
Journal	Surface Science
Volume	605
Issue number	15-16
DOIs	https://doi.org/10.1016/j.susc.2011.04.038
State	Published - Aug 2011

All Science Journal Classification (ASJC) codes

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

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10.1016/j.susc.2011.04.038

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

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.",

author = "Yogesh Tiwary and Fichthorn, {Kristen A.}",

note = "Funding Information: This work has been supported by the National Science Foundation grant no. DMR 0514336 .",

year = "2011",

month = aug,

doi = "10.1016/j.susc.2011.04.038",

language = "English (US)",

volume = "605",

pages = "1391--1396",

journal = "Surface Science",

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T1 - A first-principles study of oxygen adsorption and interaction with Al adatoms on Al(110)

AU - Tiwary, Yogesh

AU - Fichthorn, Kristen A.

N1 - Funding Information: This work has been supported by the National Science Foundation grant no. DMR 0514336 .

PY - 2011/8

Y1 - 2011/8

N2 - 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.

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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SP - 1391

EP - 1396

JO - Surface Science

JF - Surface Science

IS - 15-16

ER -

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

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