Theoretical adsorption studies of HCN and HNC on Ni(111)

Journal of Physical Chemistry

Volumn 100, Issue 12, 1996, Pages 5090-5097

  Yang, Hong ^a   Whitten, Jerry L ^a  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CALCULATIONS; MATHEMATICAL MODELS; NICKEL; PHYSICAL CHEMISTRY;

AB INITIO EMBEDDING THEORY; ADSORPTION ENERGY; DIPOLE MOMENT; HYDROGEN CYANIDE; HYDROGEN ISOCYANIDE; STRETCHING FREQUENCIES;

CYANIDES;

EID: 0030101074     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953238w     Document Type: Article

References (71)

1. Netzer, F. P.; Ramsey, M. G. Crit. Rev. Solid State Mater. Sci. 1992, 17, 397.
2. Hagans, P. L.; Chorkendorff, I.; Winkler, A.; Yates, J. T., Jr. J. Phys. Chem. 1988, 92, 471.
3. Hagans, P. L.; Guo, X.; Chorkendorff, I.; Winkler, A.; Siddiqui, H.; Yates, J. T., Jr. Surf. Sci. 1988, 203, 1.
4. Lindquist, J. M.; Ziegler, J. P.; Hemminger, J. C. Surf. Sci. 1988, 210, 27.
5. Somers, J. S.; Bridge, M. E. Surf. Sci. 1985, 159, L439.
6. Jentz, D.; Celio, H.; Mills, P.; Trenary, M. Surf. Sci. 1995, 341, 1.
7. Kordesch, M. E.; Stenzel, W.; Conrad, H. Surf. Sci. 1988, 205, 100.
8. Kordesch, M. E.; Linder, Th.; Somers, J.; Conrad, H.; Bradshaw, A. M.; Williams, G. P. Spectrochim. Acta 1987, 43A, 1561.
9. Somers, J. S.; Kordesch, M. E.; Hemmen, R.; Lindner, Th.; Conrad, H.; Bradshaw, A. M. Surf. Sci. 1988, 198, 400.
10. Kordesch, M. E.; Feng, W.; Stenzel, W.; Weaver, M. J.; Conrad, H. J. Electron. Spectrosc. Relat. Phenom. 1987, 44, 149.
11. Connolly, M.; McCabe, T.; Lloyd, D. R. Taylor, E. In Structure and Reactivity of Surfaces; Morterra, C., Zecchina, A., Costa, G., Eds.; Elsevier: Amsterdam, 1989; p 30.
12. Serafin, J. G.; Friend, C. M. J. Phys. Chem. 1988, 92, 6694.
13. Bu, Y.; Ma, L.; Lin, M. C. J. Phys. Chem. 1993, 97, 11797.
14. Bu, Y.; Ma, L.; Lin, M. C. J. Phys. Chem. 1993, 97, 7081.
15. Weinberg, W. H.; Johnson, D. F.; Yang, Y. Q.; Parmeter, J. E.; Hills, M. M. Surf. Sci. 1990, 235, L299.
16. Johnson, D. F.; Wang, Y.; Parmeter, J. E.; Hills, M. M.; Weinberg, W. H. J. Am. Chem. Soc. 1992, 114, 4279.
17. Friend, C. M.; Serafin, J. G. J. Chem. Phys. 1988, 88, 4037.
18. Stevens, P. A.; Madix, R. J.; Stöhr, J. J. Chem. Phys. 1989, 91, 4338.
19. Stevens, P. A.; Madix, R. J.; Friend, C. M. Surf. Sci. 1988, 205, 187.
20. Erley, W.; Hemminger, J. C. Surf. Sci. 1994, 316, L1025.
21. Lloyd, K. G.; Hemminger, J. C. Surf. Sci. 1987, 179, L6.
22. Kingsley, J. R.; Dahlgren, D.; Hemminger, J. C. Surf. Sci. 1984, 139, 417.
23. Somers, J.; Kordesch, M. E.; Linder, Th.; Conrad, H.; Bradshaw, A. M.; Williams, G. P. Surf. Sci. 1987, 188, L693.
24. Kordesch, M. E.; Stenzel, W.; Conrad, H. J. Electron. Spectrosc. Relat. Phenom. 1986, 39, 89.
25. Kordesch, M. E.; Stenzel, W.; Conrad, H. Surf. Sci. 1987, 186, 601.
26. Besenthal, K.; Chiarello, G.; Kordesch, M. E.; Conrad, H. Surf. Sci. 1986, 178, 667.
27. Kordesch, M. E.; Stenzel, W.; Conrad, H.; Weaver, M. J. J. Am. Chem. Soc. 1987, 109, 1878.
28. Ramsey, M. G.; Rosina, G.; Netzer, F. P.; Saalfeld, H. B.; Lloyd, D. R. Surf. Sci. 1989, 218, 317.
29. Kordesch, M. E.; Stenzel, W.; Conrad, H. Surf. Sci. 1986, 175, L687.
30. Hwang, S. Y.; Seebauer, E. G.; Schmidt, L. D. Surf. Sci. 1987, 188, 219.
31. Avery, N. R.; Matheson, T. W. Surf. Sci. 1984, 143, 110.
32. Sexton, B. A.; Avery, N. R. Surf. Sci. 1983, 129, 21.
33. Avery, N. R.; Matheson, T. W.; Sexton, B. A. Appl. Surf. Sci. 1985, 22/23, 384.
34. Gudde, N. J.; Lambert, R. M. Surf. Sci. 1983, 124, 372.
35. Jentz, D.; Trenary, M.; Peng, X. D.; Stair, P. Surf. Sci. 1995, 341, 282.
36. Gardin, D. E.; Barbieri, A.; Batteas, J. D.; Van Hove, M. A.; Somorjai, G. A. Surf. Sci. 1994, 304, 316.
37. Gardin, D. E.; Somorjai, G. A. J. Phys. Chem. 1992, 96, 9424.
38. Chorkendorff, I.; Russell, J. N.; Yates, J. T., Jr. J. Chem. Phys. 1987, 86, 4692.
39. Kishi, K.; Yoshikazu, O.; Fujimojto, Y. Surf. Sci. 1986, 176, 23.
40. Friend, C. M.; Stein, J.; Muetterties, E. L. J. Am. Chem. Soc. 1981, 103, 767.
41. Friend, C. M.; Muetterties, E. L.; Gland, J. L. J. Phys. Chem. 1981, 85, 3256.
42. Hemminger, J. C.; Muetterties, E. L.; Somorjai, G. A. J. Am. Chem. Soc. 1979, 101, 62.
43. Outka, D. A.; Jorgensen, S. W.; Friend, C. M.; Madix, R. J. J. Mol. Catal. 1983, 21, 375.
44. Solymosi, F.; Kiss, J. Surf. Sci. 1981, 108, 368.
45. Benziger, J. B. Appl. Surf. Sci. 1984, 17, 309.
46. Kishi, K.; Ikeda, S. Surf. Sci. 1981, 107, 405.
47. Inamura, K.; Inoue, Y.; Ikeda, S.; Kishi, K. Surf. Sci. 1985, 155, 173.
48. Nakayama, T.; Inamura, K.; Inoue, Y.; Ikeda, S.; Kishi, K. Surf. Sci. 1987, 179, 47 and references contained therein.
49. Ramsey, M. G.; Steinmuller, D.; Netzer, F. P.; Kostlmeier, S.; Lauber, J. Rösch, N. Surf. Sci. 1994, 307-309, 82.
50. Yang, H.; Caves, T. C.; Whitten, J. L. J. Chem. Phys. 1995, 103, 8756.
51. Zhou, X.-Y.; Shi, D.-H.; Cao, P.-L. Surf. Sci. 1989, 223, 393.
52. Bagus, P. B.; Nelin, C. J.; Muller, W.; Philpott, M. P.; Seki, H. Phys. Rev. Lett. 1987, 58, 559.
53. Hermann, K.; Muller, W.; Bagus, P. B. J. Electron. Spectrosc. Relat. Phenom. 1986, 39, 107.
54. Philpott, M. P.; Bagus, P. B.; Nelin, C. J.; Seki, H. J. Electron. Spectrosc. Relat. Phenom. 1987, 45, 169.
55. Nelin, C. J.; Bagus, P. B.; Philpott, M. P. J. Chem. Phys. 1987, 87, 2170.
56. Bagus, P. B.; Nelin, C. J.; Hermann, K.; Philpott, M. P. Phys. Rev. B 1987, 36, 8169.
57. Rodriquez, J. A.; Campbell, C. T. Surf. Sci. 1987, 185, 299.
58. Whitten, J. L.; Pakkanen, T. A. Phys. Rev. B 1980, 21, 4357.
59. Whitten, J. L. Phys. Rev. B 1981, 24, 1810.
60. Cremaschi, P.; Whitten, J. L. Theor. Chim. Acta 1987, 72, 485.
61. Whitten, J. L. Chem. Phys. 1993, 177, 387.
62. Yang, H. Surf. Sci. 1995, 343, 61.
63. Yang, H.; Whitten, J. L. Langmuir 1995, 11, 853.
64. Yang, H.; Whitten, J. L.; Friend, C. M. Surf. Sci. 1994, 313, 295.
65. Yang, H.; Caves, T. C.; Whitten, J. L.; Huntley, D. R. J. Am. Chem. Soc. 1994, 116, 8200.
66. Yang, H.; Whitten, J. L.; Markunas, R. J. Appl. Surf. Sci. 1994, 75, 12.
67. Selection of the localized occupied and virtual Orbitals for the configuration interaction expansion calculations relative to the local region of the four Ni atom 4s Orbitals plus HCN valence orbitals (excluding C and N 1s) is based upon the degree of localization as measured by exchange interactions. In the present case, 34 electrons (15 double occupied and four singly occupied orbitals) and 30 virtual orbitals are used. See detailed discussion in refs 60 and 61.
68. Yang, H.; Whitten, J. L. J. Chem. Phys. 1988, 89, 5329.
69. Whitten, J. L. J. Chem. Phys. 1966, 44, 359.
70. Laidig, W. D.; Yamaguchi, Y.; Schaefer, H. F., III, J. Chem. Phys. 1984, 80, 3069.
71. Ross, S. C.; Bunker, P. R. J. Mol. Spectrosc. 1983, 101, 199.