Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation

Journal of Chemical Physics

Volumn 107, Issue 19, 1997, Pages 8103-8109

  Hu, P ^a,b   King, D A ^a   Crampin, S ^c,d   Lee, M H ^c,e   Payne, M C ^c  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d UNIVERSITY OF BATH   (United Kingdom)

^e TAMKANG UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000753620     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475073     Document Type: Article

References (34)

1. J. T. Yates, Jr., Surf. Sci. 299/300, 731 (1994).
2. J. C. Campuzano, in The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis, edited by D. A. King and D. P. Woodruff (Elsevier, New York, 1990), Vol. 3A, p. 389.
3. R. Raval, S. Haq, M. A. Harrison, G. Blyholder, and D. A. King, Chem. Phys. Lett. 167, 391 (1990).
4. P. Hu, L. M. de la Garza, R. Raval, and D. A. King, Surf. Sci. 249, 1 (1991).
5. A. Wander, P. Hu, and D. A. King, Chem. Phys. Lett. 201, 393 (1993).
6. A. Locatelli, B. Brena, S. Lizzit, G. Comelli, G. Cautero, G. Paolucci, and R. Rosei, Phys. Rev. Lett. 73, 90 (1994).
7. G. Ertl, Surf. Sci. 299/300, 742 (1994).
8. B. N. J. Persson, F. M. Hoffmann, and R. Ryberg, Phys. Rev. B 34, 2266 (1986).
9. W. Erley and B. N. J. Persson, Surf. Sci. 218, 494 (1989).
10. A. M. Lahee, J. P. Toennies, and Ch. Woll, Surf. Sci. 177, 371 (1986).
11. R. Berndt, J. P. Toennies, and Ch. Woll, J. Electron Spectrosc. Relat. Phenom. 44, 183 (1987).
12. J. S. Ha and S. J. Sibener, Surf. Sci. 256, 281 (1991).
13. M. Kiskinova, A. Szabo, A.-M. Lanzillotto, and J. T. Yates, Jr., Surf. Sci. 202, L559 (1988).
14. M. A. Henderson, A. Szabo, and J. T. Yates, Jr., J. Chem. Phys. 91, 7255 (1989).
15. V. Fritzsche, K.-M. Schindler, P. Gardner, A. M. Bradshow, M. C. Asensio, and D. P. Woodruff, Surf. Sci. 269/270, 35 (1992).
16. H. Over, W. Moritz, and G. Ertl, Phys. Rev. Lett. 70, 315 (1993).
17. X. D. Xiao, Y. L. Xie, and Y. R. Shen, Phys. Rev. B 48, 17452 (1993).
18. X. D. Xiao, X. D. Zhu, W. Daum, and Y. R. Shen, Phys. Rev. B 46, 9732 (1992).
19. X. D. Xiao, X. D. Zhu, W. Daum, and Y. R. Shen, Phys. Rev. Lett. 66, 2352 (1991).
20. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
21. M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992), and reference therein.
22. M. J. Gillan, J. Phys.: Condens. Matter 1, 689 (1989).
23. A. De Vita and M. J. Gillan, J. Phys.: Condens. Matter 3, 6225 (1991).
24. M.-H. Lee, J.-S. Lin, M. C. Payne, V. Heine, V. Milman, and S. Crampin (in preparation).
25. J.-S. Lin, A. Qteish, M. C. Payne, and V. Heine, Phys. Rev. B 47, 4174 (1993).
26. A. Rappe, K. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990).
27. P. Hu, D. A. King, S. Crampin, M.-H. Lee, and M. C. Payne, Chem. Phys. Lett. 230, 501 (1994).
28. P. H. T. Philipsen, G. te Velde, and E. J. Baerends, Chem. Phys. Lett. 226, 583 (1994).
29. J. P. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991); J. P. Perdew and Y. Wang (unpublished).
30. R. J. Behm, K. Christmann, G. Ertl, and M. A. Van Hove, J. Chem. Phys. 73, 2984 (1980).
31. J. C. Tracy and P. W. Palmberg, J. Chem. Phys. 51, 4852 (1969).
32. G. Doyen and G. Ertl, Surf. Sci. 43, 197 (1974).
33. P. Hu, D. A. King, M.-H. Lee, and M. C. Payne, Chem. Phys. Lett. 246, 73 (1995).
34. M. Perez Jigato, W. K. Walter, and D. A. King, Surf. Sci. 301, 273 (1994).