Interactions between Al atoms on Al(110) from first-principles calculations

Yogesh Tiwary, Kristen Ann Fichthorn

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

We quantified pair and trio interactions between Al adatoms on the Al(110) surface using first-principles, density-functional theory, total-energy calculations. We find that the pair interaction is the strongest for the nearest in-channel [1 1̄ 0] neighbor and is attractive due to the formation of direct chemical bonds between the adatoms. Beyond the nearest neighbor, the pair interaction is repulsive and is mediated by elastic distortion of the substrate atoms. The pair interaction is negligible for adatom separations beyond ∼8.00 Å. Interactions between atoms in a collinear trio chain along the in-channel [1 1̄ 0] direction have both electronic and elastic characters. All other trio interactions are elastic in origin. The long-ranged trio interaction is significant and exhibits damped oscillations between attraction and repulsion. We find several trios that enhance cross-channel [001] attraction. This trio attraction facilitates the formation of two-dimensional islands in Al(110) homoepitaxy, which are not favored by repulsive cross-channel pair interactions. These observations demand a refined approach to study thin-film growth, in which many-body interactions are taken into account.

Original languageEnglish (US)
Article number235451
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number23
DOIs
StatePublished - Jun 29 2007

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Adatoms
Atoms
atoms
Chemical bonds
interactions
Film growth
adatoms
attraction
Density functional theory
Thin films
Substrates
chemical bonds
density functional theory
oscillations

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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title = "Interactions between Al atoms on Al(110) from first-principles calculations",
abstract = "We quantified pair and trio interactions between Al adatoms on the Al(110) surface using first-principles, density-functional theory, total-energy calculations. We find that the pair interaction is the strongest for the nearest in-channel [1 1̄ 0] neighbor and is attractive due to the formation of direct chemical bonds between the adatoms. Beyond the nearest neighbor, the pair interaction is repulsive and is mediated by elastic distortion of the substrate atoms. The pair interaction is negligible for adatom separations beyond ∼8.00 {\AA}. Interactions between atoms in a collinear trio chain along the in-channel [1 1̄ 0] direction have both electronic and elastic characters. All other trio interactions are elastic in origin. The long-ranged trio interaction is significant and exhibits damped oscillations between attraction and repulsion. We find several trios that enhance cross-channel [001] attraction. This trio attraction facilitates the formation of two-dimensional islands in Al(110) homoepitaxy, which are not favored by repulsive cross-channel pair interactions. These observations demand a refined approach to study thin-film growth, in which many-body interactions are taken into account.",
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Interactions between Al atoms on Al(110) from first-principles calculations. / Tiwary, Yogesh; Fichthorn, Kristen Ann.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 75, No. 23, 235451, 29.06.2007.

Research output: Contribution to journalArticle

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AB - We quantified pair and trio interactions between Al adatoms on the Al(110) surface using first-principles, density-functional theory, total-energy calculations. We find that the pair interaction is the strongest for the nearest in-channel [1 1̄ 0] neighbor and is attractive due to the formation of direct chemical bonds between the adatoms. Beyond the nearest neighbor, the pair interaction is repulsive and is mediated by elastic distortion of the substrate atoms. The pair interaction is negligible for adatom separations beyond ∼8.00 Å. Interactions between atoms in a collinear trio chain along the in-channel [1 1̄ 0] direction have both electronic and elastic characters. All other trio interactions are elastic in origin. The long-ranged trio interaction is significant and exhibits damped oscillations between attraction and repulsion. We find several trios that enhance cross-channel [001] attraction. This trio attraction facilitates the formation of two-dimensional islands in Al(110) homoepitaxy, which are not favored by repulsive cross-channel pair interactions. These observations demand a refined approach to study thin-film growth, in which many-body interactions are taken into account.

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