Optical properties of surface and bulk F centers in MgO from ab initio cluster model calculations

Journal of Chemical Physics

Volumn 108, Issue 18, 1998, Pages 7835-7841

  Illas, Francesc ^a   Pacchioni, Gianfranco ^b  

^a UNIVERSITY OF BARCELONA   (Spain)

^b Istituto Nazionale per la Fisica della Materia Milan   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000353786     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476220     Document Type: Article

References (35)

1. Y. Chen, R. T. Williams, and W. A. Sibley, Phys. Rev. 182, 960 (1969).
2. Y. Chen, J. L. Kolopus, and W. A. Sibley, Phys. Rev. 186, 865 (1969).
3. L. A. Kappers, R. L. Kroes, and E. B. Hensley, Phys. Rev. B 1, 4151 (1970).
4. R. L. Nelson and J. W. Hale, Trans. Faraday Soc. 52, 77 (1971).
5. V. E. Henrich, G. Dresselhaus, and H. J. Zeiger Phys. Rev. B 22, 4764 (1980).
6. P. R. Underhill and T. E. Gallon, Solid State Commun. 43, 9 (1982).
7. G. P. Summers, T. M. Wilson, B. T. Jeffries, H. T. Tohver, Y. Chen, and M. M. Abraham, Phys. Rev. B 27 1283 (1983).
8. M. C. Wu, C. M. Truong, and D. W. Goodman, Phys. Rev. B 46, 12688 (1992).
9. B. Henderson and J. E. Wertz, Adv. Phys. 17, 749 (1968).
10. R. R. Sharma and A. M. Stoneham, J. Chem. Soc. Faraday Trans. 2, 913 (1976).
11. R. F. Wood and T. M. Wilson, Solid State Commun. 16, 545 (1975).
12. B. M. Klein, W. E. Pickett, L. L. Boyer, and R. Zeller, Phys. Rev. B 35, 5802 (1987).
13. R. Pandey and J. M. Vail, J. Phys.: Condens. Matter 1, 2801 (1989).
14. J. M. Vail, J. Phys. Chem. Solids 51, 589 (1990).
15. A. Gibson, R. Haydock, and J. La Femina, Appl. Surf. Sci. 72, 285 (1993).
16. A. Gibson, R. Haydock, and J. La Femina, Phys. Rev. B 50, 2582 (1994).
17. E. Scorza, U. Birkenheuer, and C. Pisani, J. Chem. Phys. (in press).
18. A. M. Ferrari and G. Pacchioni, J. Phys. Chem. 99, 17010 (1995).
19. G. Pacchioni, A. M. Ferrari, and G. Ieranò, Faraday Discuss. 106, 155 (1997).
20. A. J. Tench, Surf. Sci. 25, 625 (1971).
21. E. Giamello, M. C. Paganini, D. M. Murphy, A. M. Ferrari, and G. Pacchioni, J. Phys. Chem. 101, 971 (1997).
22. J. H. Lunsford, Catal. Today 6, 235 (1990).
23. Cluster Models for Surface and Bulk Phenomena, edited by G. Pacchioni, P. S. Bagus and F. Parmigiani NATO ASI Series B, Vol. 283 (Plenum, New York, 1992).
24. P. Durand and J. C. Barthelat, Theor. Chim. 38, 283 (1975).
25. M. Pelissier and P. Durand, Theor. Chim. Acta 55, 43 (1980).
26. M. A. Nygreen, L. G. M. Pettersson, Z. Barandiaran, and L. Sejio, J. Chem. Phys. 100, 2010 (1994).
27. N. W. Winter and R. M. Pitzer, J. Chem. Phys. 89, 446 (1988).
28. J. A. Mejias, A. M. Merquez, J. Fernandez Sanz, M. Fernandez-Garcia, J. M. Ricart, C. Sousa, and F. Illlas, Surf. Sci. 327, 59 (1995).
29. C. Sousa, J. Casanovas, J. Rubio, and F. Illlas, J. Comput. Chem. 14, 680 (1993).
30. G. Pacchioni, G. Cogliandro, and P. S. Bagus, Int. J. Quantum Chem. 42, 1115 (1992).
31. B. Huron, J. P. Malrieu, and R. Rancurel, J. Chem. Phys. 58, 5745 (1973).
32. F. Illlas, J. Rubio, J. M. Ricart, and P. S. Bagus, J. Chem. Phys. 95, 1877 (1991), and references therein.
33. CIPSI chain of programs by M. Pelissier, P. Daudey, J. P. Malrieu, S. Evangelisti, F. Spiegelmann, D. Maynau, J. Rubio, and F. Illlas.
34. M. Dupuis, F. Johnson, and A. Marquez, HONDO 8.5 for Chemstation, IBM Corp. Kingston, 1994.
35. G. J. M. Jannsen and W. C. Nieuwpoort, Phys. Rev. B 38, 3449 (1988).