Ab initio study of γ−Al2O3 surfaces

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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2004

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Department of Applied Physics

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en

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1-11

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Physical Review B, Volume 70, issue 12

Abstract

Starting from the theoretical prediction of the γ−Al2O3 structure using density-functional theory in the generalized gradient approximation, we have studied the (1 1 1), (0 0 1), (1 1 0), and (1 5 0) surfaces. The surface energies and their corresponding structures are computed and compared with predictions for (0 0 0 1) α−Al2O3 and available experimental results for γ-alumina surfaces. (1 1 1) and (0 0 1) surfaces are predicted to be equally stable, but to show quite different structure and reactivity. Whereas a low coverage of highly reactive trigonal Al occurs on (1 1 1), (0 0 1) exhibits a more dense plane of both five-coordinate and tetrahedral Al. Microfaceting of a (1 1 0) surface into (1 1 1)-like planes is also observed. The implications for the structure of ultrathin dielectric films and for the surfaces of disordered transition aluminas are discussed.

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DOI

10.1103/PhysRevB.70.125402

Citation

Pinto , H , Nieminen , R M & Eliot , S D 2004 , ' Ab initio study of γ−Al2O3 surfaces ' , Physical Review B , vol. 70 , no. 12 , 125402 , pp. 1-11 . https://doi.org/10.1103/PhysRevB.70.125402

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https://urn.fi/URN:NBN:fi:aalto-201805222643

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[article-cris] Perustieteiden korkeakoulu / SCI