A combined molecular dynamics-ab initio study of H2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces

Journal of Chemical Physics

Volumn 109, Issue 17, 1998, Pages 7515-7521

  Hermansson, Kersti ^a   Baudin, Micael ^a   Ensing, Bernd ^a   Alfredsson, Maria ^a   Wojcik, Mark ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001228203     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477409     Document Type: Article

References (29)

1. H.-J. Freund, H. Kuhlenbeck, and V. Staemmler, Rep. Prog. Phys. 59, 283 (1996).
2. M. Boudart, A. Delbouille, E. G. Derouane, V. Indovina, and A. B. Walters, J. Am. Chem. Soc. 94, 6622 (1972).
3. S. Coluccia and A. J. Tench, in Proceedings of the 7th International Congress on Catalysis, Tokyo, 1980, edited by, T. Seiyama and K. Tanabe, (Kodansha/Elsevier, Tokyo/Amsterdam, 1981), Part B, p. 1154.
4. M. Tsukada, H. Adacji, and C. Satoko, Prog. Surf. Sci. 14, 113 (1983).
5. C. Satoko, M. Tsukada, and H. Adachi, J. Phys. Soc. Jpn. 45, 1333 (1978).
6. M. Tsukada and T. Hoshino, J. Phys. Soc. Jpn. 51, 2562 (1982).
7. A. L. Shluger, J. D. Gale, and C. R. A. Catlow, J. Phys. Chem. 96, 10,389 (1996).
8. E. A. Colbourn and W. C. Mackrodt, Surf. Sci. 117, 571 (1982).
9. A. B. Kunz and M. P. Guse, Chem. Phys. Lett. 45, 18 (1977).
10. J. M. André, E. G. Derouane, J. G. Fripiat, and D. P. Vercauteren, Theor. Chim. Acta 43, 239 (1977).
11. S. A. Pope, M. F. Guest, I. H. Hillier, E. A. Colbourn, W. C. Mackrodt, and J. Kendrick, Phys. Rev. B 28, 2191 (1983).
12. G. H. Watson, E. T. Kelsey, N. H. de Leeuw, D. J. Harris, and S. C. Parker, J. Chem. Soc., Faraday Trans. 92, 433 (1996).
13. V. E. Henrich, Surf. Sci. 57, 385 (1976).
14. H. Onishi, C. Egawa, T. Aruga, and Y. Iwasawa, Surf. Sci. 191, 2786 (1987).
15. M. Gajdardziska-Josifovska, P. A. Crozier, and J. M. Cowley, Springer Series in Surface Sciences, edited by S. Y. Tong, M. A. Van Hove, K. Takayanagi, and X. D. Xie (Springer Verlag, Berlin, 1991), Vol. 24.
16. M. Baudin, M. Wojcik, and K. Hermansson, Surf. Sci. 375, 374 (1997).
17. G. Herzberg, Can. J. Res., Sect. A 28, 144 (1950).
18. CRYSTAL92, An Ab Initio All-Electron LCAO-Hartree-Fock Program for Periodic Systems, QCPE No. 577 (Indiana University, Bloomington, IN, 1992);
19. R. Dovesi, V. R. Saunders, and C. Roetti, Crystal 92 User Manual (Theoretical Chemistry Group, University of Turin, and SERC Daresbury Laboratory).
20. C. Pisani, R. Dovesi, and C. Roetti, Lecture Notes in Chemistry 48 (Springer, Berlin, 1988).
21. P. P. Ewald, Ann. Phys. (Leipzig) 64, 253 (1921);
22. M. P. Tosi, Solid State Phys. 16, 1 (1964).
23. R. Dovesi, C. Pisani, C. Roetti, and V. R. Saunders, Phys. Rev. B 28, 5781 (1983).
24. J. P. Perdew and Y. Yang, Phys. Rev. B 45, 13,244 (1991);
25. J. P. Perdew, J. A. Chevary, S. H. Vosko, M. R. Pederson, K. J. Singh, and C. Fiolhasis, 46, 6671 (1992).
26. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969).
27. M. I. McCarthy and N. H. Harrison, Phys. Rev. B 49, 8574 (1994).
28. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
29. J. H. Harding and A. H. Harker, Philos. Mag. B 51, 119 (1985).