Total energy partitioning within a one-electron formalism: A Hamilton population study of surface-CO interaction in the c(2x2)-CO/Ni(100) chemisorption system

Journal of Chemical Physics

Volumn 111, Issue 3, 1999, Pages 893-910

  Glassey, Wingfield V ^a   Papoian, Garegin A ^a   Hoffmann, Roald ^a  

^a Cornell University ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001260959     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479200     Document Type: Article

References (45)

1. R. Dronskowski and P. E. Blöchl, J. Phys. Chem. 97, 8617 (1993).
2. R. Hoffmann, Solids and Surfaces: A Chemist's View of Bonding in Extended Structures (VCH, New York, 1988).
3. R. Dronskowski, J. Am. Chem. Soc. 114, 7230 (1992).
4. J. A. Pople, D. P. Santry, and G. A. Segal, J. Chem. Phys. 43, S129 (1965).
5. A. Nilsson, N. Wassdahl, M. Weinelt, O. Karis, T. Wiell, P. Bennich, J. Hasselström, A. Föhlisch, J. Stöhr, and M. Samant, Appl. Phys. A: Mater. Sci. Process. 65, 147 (1997).
6. M. Kawai and J. Yoshinobu, Surf. Sci. 368, 239 (1996);
7. Surf. Sci. 363, 105 (1996).
8. M. Kawai, J. Yoshinobu, and N. Takagi, Surf. Sci. 363, 85 (1996).
9. A. Grossmann, W. Erley, and H. Ibach, Surf. Sci. 355, L331 (1996);
10. 330, L646 (1995).
11. J. Yoshinobu, N. Takagi, and M. Kawai, Phys. Rev. B 49, 16670 (1994).
12. N. Vasquez, A. Muscat, and R. J. Madix, Surf. Sci. 301, 83 (1994).
13. J. Lauterbach, M. Wittmann, and J. Küppers, Surf. Sci. 279, 287 (1992).
14. F. Mele, N. Russo, and M. Toscano, Surf. Sci. 307, 113 (1994).
15. R. Maruca, T, Kusuma, V. Hicks, and A. Companion, Surf. Sci. 236, 210 (1990).
16. J. N. Allison and W. A Goddard, Surf. Sci. 115, 553 (1982);
17. Surf. Sci. 110, L615 (1981).
18. (a) R. Hoffmann and W. N. Lipscomb, J. Chem. Phys. 36, 2179 (1962);
19. J. Chem. Phys. 36, 3489 (1962);
20. (b) J. Chem. Phys. 37, 2872 (1963);
21. (c) R. Hoffmann, J. Chem. Phys. ibid. 39, 1397 (1963);
22. (d) J. Chem. Phys. 40, 2474 (1964);
23. J. Chem. Phys. 40, 2745 (1964).
24. T. A. Albright, J. K. Burdett, and M. -H. Whangbo, Orbital Interactions in Chemistry (Wiley-Interscience, 1985).
25. B. M. Gimarc, Molecular Structure and Bonding (Academic, New York, 1979).
26. M. Wolfsberg and L. Helmholtz, J. Chem. Phys. 20, 837 (1952).
27. M. -H. Whangbo and R. Hoffmann, J. Chem. Phys. 68, 5498 (1978).
28. J. H. Ammeter, H. -B. Burgi, J. C. Thibeault, and R. Hoffmann, J. Am. Chem. Soc. 100, 3686 (1978).
29. R. S. Mulliken, J. Chem. Phys. 23, 1841 (1955).
30. M. -H. Whangbo and R. Hoffmann, J. Am. Chem. Soc. 100, 6093 (1978).
31. G. J. Blyholder, J. Phys. Chem. 68, 2772 (1964).
32. W. L. Jorgensen and L. Salem, The Organic Chemist's Book of Orbitals (Academic, New York, 1973).
33. Y. -T. Wong and R. Hoffmann, J. Phys. Chem. 95, 859 (1991).
34. P. Hu, D. A. King, M. -H. Lee, and M. C. Payne, Chem. Phys. Lett. 246, 73 (1995).
35. H. Aizawa and S. Tsuneyuki, Surf. Sci. 399, L364 (1998).
36. S. -S. Sung and R. Hoffmann, J. Am. Chem. Soc. 107, 578 (1985).
37. E. Ruiz, S. Alvarez, R. Hoffmann, and J. Bernstein, J. Am. Chem. Soc. 116, 8207 (1994).
38. A. Nilsson, J. Electron Spectrosc. Relat. Phenom. 93, 143 (1998).
39. R. Hoffmann, Ace. Chem. Res. 4, 1 (1971).
40. W. V. Glassey and R. Hoffmann (in preparation).
41. G. A. Papoian and R. Hoffmann (in preparation).
42. G. A. Landrum and W. V. Glassey, bind, version 3.0. bind is distributed as part of the YAeHMOP extended Hückel molecular orbital package and is freely available on the WWW at URL, http://overlap.chem. cornell.edu:8080/yaehmop.html/
43. G. A. Landrum, viewkel, version 3.0. viewkel is distributed as part of the YAeHMOP extended Hückel molecular orbital package and is freely available on the WWW at URL, http://overlap.chem.cornell.edu:8080/ yaehmop.html/
44. CRC Handbook of Chemistry and Physics, 78th ed. (Chemical Rubber, Cleveland, 1997/1998).
45. The online Periodic Table webelements by Mark Winter of the University of Sheffield, England, can be found on the WWW at URL, http:// www.shef.ac.uk/chemistry/web-elements/