Spectroscopy of low-coordinated surface sites: theoretical study of mgo

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 3, 1999, Pages 2417-2430

  Kantorovich, L ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001211726     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.2417     Document Type: Article

References (52)

1. J. D. Levine and P. Mark, Phys. Rev.144, 751 (1966).
2. E. V. Stefanovich and T N. Truong, J. Chem. Phys.102, 5071 (1995).
3. E. Garrone, A. Zecchina, and F S. Stone, Philos. Mag. B42, 683 (1980).
4. D. M. Roessler and W C. Walker, Phys. Rev.159, 733 (1959).
5. P. A. Cox and A A. Williams, Surf. Sci.175, L782 (1986).
6. A. Zecchina, M G. Lofthouse, and F S. Stone, J. Chem. Soc., Faraday Trans. 171, 1476 (1975).
7. S. Coluccia, A M. Deane, and A. Tench, J. Chem. Soc., Faraday Trans. 174, 2913 (1978).
8. S. Coluccia, A J. Tench, and R L. Segall, J. Chem. Soc., Faraday Trans. 175, 1769 (1979).
9. S. Coluccia, A. Barton, and A J. Tench, J. Chem. Soc., Faraday Trans. 177, 2203 (1981).
10. S. Coluccia and L. Marchese, in International Symp. on Acid-Base Catalysis, edited by K. Tanabe, H. Hattori, T. Yamaguchi, and T. Tanaka (Kodansha, Tokyo, 1988).
11. W. W. Duley, Philos. Mag. B49, 159 (1984).
12. K. S. Song and R T. Williams, Self-Trapped Excitons (Springer-Verlag, Berlin, 1993).
13. P. W. Fowler and P. Tole, Surf. Sci.197, 457 (1988).
14. R. Pandey, J. Zuo, and A B. Kunz, Phys. Rev. B39, 12 565 (1989).
15. P. S. Bagus, F. Illas, and C. Sousa, J. Chem. Phys.100, 2943 (1994).
16. A. L. Shluger, C R A. Catlow, R W. Grimes, and N. Itoh, J. Phys.: Condens. Matter3, 8027 (1991).
17. J.S.J. Hargreaves, G J. Hutchings, R W. Joyner, and C J. Kiely, J. Catal.135, 576 (1992).
18. P. J. Ziemann and A W. Castleman, Jr, J. Chem. Phys.94, 718 (1991).
19. E. Knozinger, K.-H. Jacob, S. Singh, and P. Hofmann, Surf. Sci.290, 388 (1993).
20. J. D. Gale, J. Chem. Soc., Faraday Trans.93, 69 (1997).
21. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN94 (edition E.1) (Gaussian, Inc., Pittsburgh, PA, 1995).
22. A. L. Shluger and J D. Gale, Phys. Rev. B54, 962 (1996).
23. A. L. Shluger, L N. Kantorovich, A I. Livsits, and M J. Gillan, Phys. Rev. B56, 15 332 (1997).
24. A. L. Shluger, A L. Rohl, D H. Gay, and R T. Williams, J. Phys.: Condens. Matter6, 1825 (1994).
25. A. L. Shluger, A L. Rohl, and D H. Gay, Phys. Rev. B51, 13 631 (1995).
26. W. R. Wadt and P J. Hay, J. Chem. Phys.82, 284 (1985).
27. J. B. Foresman and A. Frisch, Exploring Chemistry with Electronic Structure Methods (Gaussian, Inc., Pittsburgh, PA, 1996).
28. K. Hermann and P S. Bagus, Phys. Rev. B17, 4082 (1978).
29. J. Q. Broughton and P S. Bagus, Phys. Rev. B36, 2813 (1987).
30. A. E. Reed, R B. Weinstock, and F. Weinhold, J. Chem. Phys.83, 735 (1985).
31. J. B. Foresman, M. Head-Gordon, and J A. Pople, J. Phys. Chem.96, 135 (1992).
32. J. A. Pople, R. Seeger, and R. Krishnan, Int. J. Quantum Chem., Symp.11, 149 (1977).
33. J. A. Pople and D L. Beveridge, Approximate Molecular Orbital Theory (McGraw-Hill, New York, 1970).
34. E. V. Stefanovich, E K. Shidlovskaya, A L. Shluger, and M A. Zakharov, Phys. Status Solidi B160, 529 (1990).
35. B. G. Dick and A W. Overhauser, Phys. Rev.112, 90 (1958).
36. R. Car and M. Parrinello, Phys. Rev. Lett.55, 2471 (1985).
37. L. J. Clarke, I. Stich, and M C. Payne, Comput. Phys. Commun.72, 14 (1992).
38. L. Kleinman and D M. Bylander, Phys. Rev. Lett.48, 566 (1980).
39. L. N. Kantorovich, J M. Holender, and M J. Gillan, Surf. Sci.343, 221 (1995).
40. L. N. Kantorovich and M J. Gillan, Surf. Sci.374, 373 (1997).
41. M. C. Payne, M P. Teter, D C. Allan, T A. Arias, and J D. Joannopoulos, Rev. Mod. Phys.64, 1045 (1992).
42. G. Kresse and J. Furthmuller, Phys. Rev. B54, 11 169 (1996).
43. G. Kresse and J. Furthmuller, Comput. Mater. Sci.6, 15 (1996).
44. D. Vanderbilt, Phys. Rev. B41, 7892 (1990).
45. K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B47, 10 142 (1993).
46. J. P. Perdew, in Electronic Structure in Solids’ 91, edited by P. Ziesche and H. Eschrig (Academie Verlag, Berlin, 1991).
47. J. P. Perdew, J A. Chevary, S H. Vosko, K A. Jackson, M R. Pederson, D J. Singh, and C. Fiolhais, Phys. Rev. B46, 6671 (1992).
48. O. Gunnarsson and B I. Lundqvist, Phys. Rev. B13, 4274 (1976).
49. T. Ikeda, N B. Wong, D O. Harris, and R W. Field, J. Mol. Spectrosc.68, 452 (1977).
50. A. L. Shluger, J D. Gale, and C R A. Catlow, J. Phys. Chem.96, 10 389 (1992).
51. W. C. Mackrodt, J. Chem. Soc., Faraday Trans. 285, 541 (1989).
52. S. Veliah, R. Pandey, Y S. Li, J M. Newsam, and B. Vessal, Chem. Phys. Lett.235, 53 (1995).