Molecular dynamics simulations of the MgO(001) surface hydroxylation

Journal of Chemical Physics

Volumn 108, Issue 10, 1998, Pages 4219-4225

  Oviedo, Jaime ^a   Calzado, Carmen J ^a   Sanz, Javier Fernández ^a  

^a UNIVERSITY OF SEVILLE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001108154     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475820     Document Type: Article

References (35)

1. M.-C. Wu, C. A. Estrada, J. L. Corneille, and D. W. Goodman, J. Chem. Phys. 96, 3892 (1992).
2. L. Gandía and M. Montes. Appl. Catal. A 101, L1 (1993).
3. E. A. Colbourn, Surf. Sci. Rep. 15, 281 (1992).
4. S. Russo and C. Noguera, Surf. Sci. 262, 245 (1992); 262, 259 (1992); J. Goniakowski, S. Russo, and C. Noguera, Surf. Sci. 284, 315 (1993).
5. S. Russo and C. Noguera, Surf. Sci. 262, 245 (1992); 262, 259 (1992); J. Goniakowski, S. Russo, and C. Noguera, Surf. Sci. 284, 315 (1993).
6. S. Russo and C. Noguera, Surf. Sci. 262, 245 (1992); 262, 259 (1992); J. Goniakowski, S. Russo, and C. Noguera, Surf. Sci. 284, 315 (1993).
7. J. A. Mejías, J. Oviedo, and J. F. Sanz, Chem. Phys. 133, 191 (1995).
8. C. A. Scamehorn, A. C. Hess, and M. I. McCarthy, J. Chem. Phys. 99, 2786 (1993).
9. K. Refson, R. A. Wogelius, D. G. Fraser, M. C. Payne, M. H. Lee, and V. Milman, Phys. Rev. B 52, 10823 (1995).
10. W. Langel and M. Parrinello, Phys. Rev. Lett. 73, 504 (1994); W. Langel and M Parrinello, J. Chem. Phys. 103, 3240 (1995).
11. W. Langel and M. Parrinello, Phys. Rev. Lett. 73, 504 (1994); W. Langel and M Parrinello, J. Chem. Phys. 103, 3240 (1995).
12. N. H. de Leeuw, G. W. Watson, and S. C. Parker, J. Phys. Chem. 99, 17219 (1995).
13. C. F. Jones, R. A. Reeve, R. Rigg, R. L. Segall, R. S. Smart, and P. S. Turner, J. Chem. Soc. Faraday Trans. 1 80, 2609 (1984).
14. S. Coluccia, S. Marchese, S. Lavagnino, and M. Anpo, Spectrochim. Acta A 43, 1573 (1987).
15. E. Knozinger, K. H. Javob, S. Singh, and P. Hofmann. Surf. Sci. 290, 388 (1993).
16. Y. Kuroda, E. Yasugi, H. Aoi, K. Miura, and T. Morimoto, J. Chem. Soc. Faraday Trans. 184, 2421 (1988).
17. C. A. Scamehorn, N. M. Harrison, and M. I. McCarthy, J. Chem. Phys. 101, 1547 (1994).
18. H. Onishi, C. Egawa, T. Aruga, and Y. Iwasawa, Surf. Sci. 191, 479 (1987).
19. C. R. A. Catlow, I. D. Faux, and M. J. Norgett, J. Phys. C: Solid St. Phys. 9, 419 (1976).
20. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
21. M Pöhlchen and V. Staemler, J. Chem. Phys. 97, 2583 (1992).
22. M. A. Nygren, L. G. M. Petterson, Z. Barandiarán, and L. Seijo, J. Chem. Phys. 100, 2010 (1994).
23. A. Chopelas, Phys. Chem. Miner. 23, 25 (1996); M. J. L. Sangster and C. W. McCombie, J. Phys. C: Solid. St. Phys. 3, 1498 (1970).
24. A. Chopelas, Phys. Chem. Miner. 23, 25 (1996); M. J. L. Sangster and C. W. McCombie, J. Phys. C: Solid. St. Phys. 3, 1498 (1970).
25. M. C. Wu, J. S. Corneille, C. A. Estrada, J. W. He, and D. W. Goodman, Chem. Phys. Lett. 182, 472 (1991); V. E. Henrich, Rep. Prog. Phys. 48, 1481 (1985).
26. M. C. Wu, J. S. Corneille, C. A. Estrada, J. W. He, and D. W. Goodman, Chem. Phys. Lett. 182, 472 (1991); V. E. Henrich, Rep. Prog. Phys. 48, 1481 (1985).
27. R. A. Wogelius, K. Refson, D. G. Fraser, G. W. Grime, and J. P. Goff, Geochim. Cosmochim. Acta 59, 1875 (1995).
28. S. Huzinaga, Gaussian Basis Sets for Molecular Calculations, Physical Science Data 16 (Elvesier, Amsterdam, 1984).
29. J. Q. Broughton and P. S. Bagus, Phys. Rev. B 30, 4761 (1984); 36, 2813 (1987).
30. J. Q. Broughton and P. S. Bagus, Phys. Rev. B 30, 4761 (1984); 36, 2813 (1987).
31. Z. Barandiarán and L. Seijo, J. Chem. Phys. 89, 5739 (1988).
32. J. A. Mejías and J. F. Sanz, J. Chem. Phys. 102, 327 (1995).
33. M. Dupuis, S. Chin, and A. Márquez, "CHEM-Station and HONDO" in Relativistic and Electron Correlation Effects in Molecules And Clusters, edited by G. L. Malli, NATO ASI Series (Plenum, New York, 1992).
34. SIMULA is a Molecular Dynamics and visualization software developed by L. J. Álvarez, Universidad Nacional Autónoma de México, 1995, and J. Oviedo, M. A. San Miguel and J. F. Sanz, Universidad de Seville, 1997.
35. R. W. Wyckoff, Crystal Structures (Wiley, New York, 1963).