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Titolo:
The extent of relaxation of the alpha-Al2O3 (0001) surface and the reliability of empirical potentials
Autore:
Baxter, R; Reinhardt, P; Lopez, N; Illas, F;
Indirizzi:
Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain Univ Barcelona Barcelona Spain E-08028 uim Fis, E-08028 Barcelona, Spain Univ Barcelona, Ctr Recerca Quim Teor, E-08028 Barcelona, Spain Univ Barcelona Barcelona Spain E-08028 im Teor, E-08028 Barcelona, Spain Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany Max Planck Inst Phys Komplexer Syst Dresden Germany D-01187 den, Germany
Titolo Testata:
SURFACE SCIENCE
fascicolo: 2-3, volume: 445, anno: 2000,
pagine: 448 - 460
SICI:
0039-6028(20000120)445:2-3<448:TEOROT>2.0.ZU;2-3
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS SIMULATIONS; METAL-OXIDE SURFACES; THIN AL FILMS; GAMMA-ALUMINA; ALPHA-ALUMINA; HARTREE-FOCK; AL2O3 FILMS; CORUNDUM; GROWTH; DENSITY;
Keywords:
aluminium oxide; corundum; density functional theory; Hartree-Fock calculations;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
54
Recensione:
Indirizzi per estratti:
Indirizzo: Illas, F Univ Barcelona, Dept Quim Fis, C Marti & Franques 1, E-08028 Barcelona, Spain Univ Barcelona C Marti & Franques 1 Barcelona Spain E-08028 pain
Citazione:
R. Baxter et al., "The extent of relaxation of the alpha-Al2O3 (0001) surface and the reliability of empirical potentials", SURF SCI, 445(2-3), 2000, pp. 448-460

Abstract

The geometrical structure of the polar, Al-terminated surface of corundum has been investigated by different theoretical methods ranging from empirical pair potentials to periodic Hartree-Fock or density functional theory calculations. The different methods agree in predicting a structure for the bulk, which is close to the experimental one, and an inward relaxation of more than 50% in agreement with experiment. However, a rather strong disagreement exists concerning the quantitative amount of relaxation of the surfacelayers. Accurate density functional theory calculations for slab models considering up to 18 layers with 30 atoms in the unit cell strongly suggest that the degree of relaxation of the outermost Al atomic layer is much larger than the values obtained by other methods. Reasons for the different description are given and implications for the use of pair potentials discussed. (C) 2000 Elsevier Science B.V. All rights reserved.

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Documento generato il 09/07/20 alle ore 18:13:19