Electronic and atomic structure computation of disordered low index surfaces of γ-alumina

Applied Surface Science

Volumn 254, Issue 13, 2008, Pages 3819-3828

  Dyan, Anthony ^a   Azevedo, Christophe ^b   Cenedese, Pierre ^a   Dubot, Pierre ^a  

^a PSL RESEARCH UNIVERSITY   (France)

^b UNIVERSITÉ PARIS DESCARTES   (France)

Author keywords

Alumina; Atomic structure; Electronic structure; Large scale quantum simulation; Surface defects

Indexed keywords

COMPUTATION THEORY; COMPUTER SIMULATION; CRYSTAL ATOMIC STRUCTURE; ELECTRONIC STRUCTURE; QUANTUM THEORY;

ATOMIC STRUCTURE COMPUTATION; ELECTRONIC STRUCTURE CALCULATION;

ALUMINA;

EID: 41749092759     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2007.12.020     Document Type: Article

References (39)

1. Zhou R.-S., and Snyder R.L. Acta Crystallogr. Sect. B (1991) 617
2. Ealet B., Elyakhlouffi M., Gillet E., and Ricci M. Thin Solid Films 250 (1994) 92
3. Gunji I., Teraishiand K., Endou A., Miura R., Yin X., Yamauchi R., Chatterjee M.A., and Miyamoto A. Appl. Surf. Sci. 130 (1998)
4. Alvarez L., León L.E., Sanz J., Capitàn M.J., and Odriozola J.A. Phys. Rev. B 50 (1994) 2561
5. Blonski S., and Garofalini S.H. Surf. Sci. 295 (1993) 263
6. Streitz F.H., and Mitmire J.W. Phys. Rev. B 60 (1999) 773
7. Mo S.-D., Xu Y.N., and Ching W.Y. J. Am. Ceram. Soc. 80 (1997) 1193
8. Guitiérrez G., Taga A., and Johansson B. Phys. Rev. B 65 (2001) 12101
9. Wolverton C., and Hass K. Phys. Rev. B 63 (2000) 24102
10. Paglia G., Buckley C., Rohl A., Hunter A., Hart R., Hanna V., and Byrn L. Phys. Rev. B 63 (2003) 144110
11. Paglia G., Rohl A.L., Buckley C.E., and Gale J.D. Phys. Rev. B 71 (2005) 224115
12. Peri J. J. Phys. Chem. 69 (1965) 220
13. Knözinger H., and Ratnasamy P. Catal. Rev. Sci. Eng. 17 (1978) 31
14. Tsyganenko A., and Mardilovich P. J. Chem. Soc., Faraday Trans. 92 (1996) 4843
15. Tsyganenko A.A., Mirnov K., and Mardilovich P. Mater. Chem. Phys. 26 (1990) 35
16. Tsyganenko A.A., and Filimonov V. J. Mol. Struct. 19 (1973) 579
17. Moterra C. Proc. 6th Int. Congr. Catal. (Lond.) (1976) 194
18. Busca G., et al. J. Catal. 131 (1991) 167
19. Digne M., Sautet P., Raybaud P., Euzen P., and Toulhoat H. J. Catal. 211 (2002) 1
20. Digne M., Sautet P., Raybaud P., Euzen P., and Toulhoat H. J. Catal. 226 (2004) 54
21. Dyan A., Cenedese P., and Dubot P. J. Phys. Chem. B 110 (2006) 10041
22. Pinto P., Nieminen M., and Elliott D. Phys. Rev. B 70 (2004) 125402
23. Dewar M.J., and Thiel W. Teoret. Chim. Acta (Berl.) 46 (1977) 89
24. Dewar M.J.S., Zoebisch E.G., Healy E.F., and Stewart J.J.P. J. Am. Ceram. Soc. 107 (1985) 3902
25. Dyan A., Dubot P., and Cenedese P. Phys. Rev. B 72 (2005) 125104
26. Ahuja R., Osorio-Guillen J.M., Souza de Almeida J., Holm B., Ching W., and Johansson B. J. Phys.: Condens. Matter 16 (2004) 2891
27. Beaufils J.P., and Barbauxe Y. J. Chim. Phys. 78 (1981) 347
28. Nortier P., Fourre P., Saad A.B.M., Saur O., and Lavalley J.C. Appl. Catal. 61 (1990) 141
29. Miguel M.A.S., Sanz J.F., Alvarez L.J., and Odriozolay J.A. Phys. Rev. B 58 (1998) 2369
30. Sohlberg K., Pennycook S., and Pantelides S. J. Am. Ceram. Soc. 121 (1999) 7493
31. Sohlberg K., Pantelides S., and Pennycook S. J. Am. Ceram. Soc. 123 (2001) 26
32. Ruberto C., Ypurdshahyan Y., and Lundqvist B.I. Phys. Rev. B 67 (2003) 195412
33. L.P.H. Jeurgens, W. Sloof, F.D. Tichelaar, E.J. Mittemeijer, Phys. Rev. B 62 (2000) 4707.
34. Snijders P., Jeurgens L., and Sloof W. Surf. Sci. 496 (2002) 97
35. Plass R., Egan K., Collazo-Davila C., Grozea D., Landree L.D.M.E., and Gajdardziska-Josifovska M. Phys. Rev. Lett. 81 (1998) 4891
36. Giordano L., Goniakowski J., and Pacchioni G. Phys. Rev. B 67 (2003) 045410
37. Wilson Jr. E.B. Phys. Rev. B 45 (1934) 706
38. C. Morterra, A. Chiorino, G. Ghiotti, E. Garrone, J.C.S. Faraday I. 75 (1979) 271.
39. Morterra C., and Magnacca G. Catal. Today 27 (1996) 497