Electronic structure of alumina surface

International Journal of Quantum Chemistry

Volumn 70, Issue 2, 1998, Pages 341-350

  Nagy, L Turi ^a   Micov, M ^b   Benco, L ^a   Liska M ^c   Mach, P ^a   Tunega, D ^a  

^a INSTITUTE OF CHEMISTRY   (Slovakia)

^b SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

^c FACULTY OF INDUSTRIAL TECHNOLOGIES   (Slovakia)

Author keywords

Alumina; Periodic SCF; Surface potential

Indexed keywords

EID: 0001477705     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1097-461x(1998)70:2<341::aid-qua10>3.0.co;2-f     Document Type: Article

References (18)

1. J. Lewis, D. Schwarzenbach, and H. D. Flack, Acta Cryst. A38, 733 (1982).
2. I. Manassidis, A. De Vita, and M. J. Gillan, Surf. Sci. 285, L517 (1993).
3. I. Manassidis, M. J. Gillan, J. Am. Ceram. Soc. 77, 335 (1994).
4. J. Guo, D. E. Ellis, and D. J. Lam, Phys. Rev. B 45, 13647 (1992-I).
5. D. E. Ellis, J. Guo, and D. J. Lam, J. Am. Ceram. Soc. 77, 398 (1994).
6. W. C. Mackrodt, J. Chem. Soc., Faraday Trans. 2, 85, 541 (1989).
7. C. R. A. Catlow, R. G. Bell, and J. D. Gale, J. Mater. Chem. 4, 781 (1994).
8. M. Gautier-Soyer, F. Jollet, and C. Noguera, Surf. Sci. 352-354, 755 (1996).
9. J. D. Gale, JCS Faraday Trans. 93, 629 (1997).
10. W. R. Busing, WMIN, a Computer Program to Model Molecules and Crystals in Terms of Potential Energy Functions, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, 1981.
11. R. Dovesi, V. R. Saunders, C. Roetti, M. Causà, N. M. Harrison, R. Orlando, and E. Aprà, CRYSTAL95, University of Turin, Turin, Italy, 1996.
12. M. Catti, G. Valerio, R. Dovesi, and M. Causa, Phys. Rev. B 49, 14179 (1994-II).
13. I. Barin and O. Knacke, Thermochemical Properties of Inorganic Substances (Springer, Berlin, 1973).
14. M. Causà, R. Dovesi, C. Roetti, E. Kotomin, and V. R. Saunders: Chem. Phys. Lett. 140, 120 (1987).
15. J. Guo, D. E. Ellis, and D. J. Lam, Phys. Rev. B 45, 3204 (1992-I).
16. Yong-Nian Xu and W. Y. Ching, Phys. Rev. B 43, 4461 (1991-I).
17. W. Y. Ching and Yong-Nian Xu, J. Am. Ceram. Soc. 77, 404 (1994).
18. P. Hobza and R. Zahradník, Chem. Listy 68, 673 (1974).