Density Functional Calculations on CO Attached to PtnRU(10-n) (n = 6-10) Clusters

International Journal of Quantum Chemistry

Volumn 77, Issue 2, 2000, Pages 589-598

  Binning Jr , R C ^a   Liao, Meng Sheng ^a   Cabrera, Carlos R ^a   Ishikawa, Yasuyuki ^a   Iddir, Hakim ^b   Liu, Renxuan ^b   Smotkin, E S ^b   Aldykiewicz Jr , Antonio J ^c   Myers, Deborah J ^c  

^a UNIVERSITY OF PUERTO RICO   (Puerto Rico)

^b Illinois Institute of Technology   (United States)

^c ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

Chemisorption; Density functional calculations; Platinum; Ruthenium

Indexed keywords

EID: 0000076720     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(2000)77:2<589::AID-QUA11>3.0.CO;2-E     Document Type: Article

References (50)

1. Leung, L.-W., Weaver, M. J. Langmuir 1990, 6, 323.
2. Bockris, J. O'M.; Wroblowa, H. J Electroanal Chem 1964, 7, 428.
3. Watanabe, M.; Uchida, M.; Motoo, S. J Electroanal Chem 1987, 229, 395.
4. Lamy, C.; Leger, J-M.; Halin, F.; Beden, B.; Durand, R.; Kabbaki, A. In Wieckowski, A.; Itaya, K., Eds.; Electrode Processes VI, 366; Electrochem. Soc.: Pennington, NJ, 1996.
5. Watanabe, M.; Motoo, S. J Electroanal Chem 1975, 60, 275.
6. Gasteiger, H. A.; Markovic, N. M.; Ross, P. N., Jr.; Cairns, E. J. J Phys Chem 1993, 97, 12020; Gasteiger, H. A.; Markovic, N. A.; Ross, P. N., Jr. Ibid 1995, 99, 8290, 16757.
7. Gasteiger, H. A.; Markovic, N. M.; Ross, P. N., Jr.; Cairns, E. J. J Phys Chem 1993, 97, 12020; Gasteiger, H. A.; Markovic, N. A.; Ross, P. N., Jr. Ibid 1995, 99, 8290, 16757.
8. Schell, M. J E ectroanal Chem 1998, 457, 221.
9. Saffarian, H. M.; Srinivasan, R.; Chu, D.; Gilman, S. Electrochim Acta 1998, 44, 1447.
10. Gasteiger, H. A.; Ross, P. N., Jr.; Cairns, E. J. Surf Sci 1993, 293, 67.
11. Ross, P. N.; Lipkowski, J.; Ross, P. N., Eds.; Structure of Electrified Interfaces; VCH: New York, 1993.
12. Iwasita, T.; Nart, F. C.; Vielstich, W. Ber Bunsenges Phys Chem 1990, 94, 1030.
13. McBreen, J.; Mukerjee, S. J Electrochem Soc 1995, 142, 3399.
14. Krausa, M.; Vielstich, W. J Electroanal Chem 1994, 379, 307.
15. Frelink, T.; Visscher, W.; van Veen, J. A. R. Surf Sci 1995, 335, 353.
16. Steininger, H.; Lehwald, S.; Ibach, H. Surf Sci 1982, 123, 264.
17. Smith, G. W.; Carter, E. A. J Phys Chem 1991, 95, 2327.
18. Nakatsuji, H.; Morita, H.; Nakai, H.; Murata, Y.; Fukutani, K. J Chem Phys 1996, 104, 714.
19. Liao, M-S.; Zhang, Q-E. J Chem Soc Faraday Trans 1998, 94, 1301.
20. Pacchioni, G.; Chung, S-C.; Krüger, S.; Rösch, N. Surf Sci 1997, 392, 173.
21. Illas, F.; Zurita, S.; Rubio, J.; Marquez, A. M. Phys Rev B 1995, 52, 12372.
22. Aizawa, H.; Tsuneyaki, S. Surf Sci 1998, 399, L364.
23. Anderson, A. B.; Grantscharova, E. J Phys Chem 1995, 99, 9149.
24. Anderson, A. B. Int J Quant Chem 1994, 49, 581.
25. Blyholder, G. J Phys Chem 1964, 68, 2772.
26. Hu, P.; King, D. A.; Lee, M-H.; Payne, M. C. Chem Phys Lett 1995, 246, 73.
27. Ford, L. P.; Blowers, P.; Chen, N. C.; Lee, I. C.; Masel, R. I. Surf Sci 1999, 419, 144.
28. Aldykiewicz, A. J., Jr.; Zurawski, D.; Baxter, S.; Kumar, R.; Krumpelt, M.; Bunker, G.; Segre, C. Argonne National Laboratory, Electrochemical Technology Program, unpublished result.
29. Becke, A. D. J Chem Phys 1993, 98, 5648.
30. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
31. Lajohn, L. A.; Christiansen, P. A.; Ross, R. B.; Atashroo, T.; Ermler, W. C. J Chem Phys 1987, 87, 2812.
32. Ross, R. B.; Powers, J. M.; Atashroo, T.; Ermler, W. C.; La-John, L. A.; Christiansen, P. A. J Chem Phys 1990, 93, 6654.
33. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J Chem Phys 1972, 56, 2257.
34. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; DeFrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94, Revision E.I; Gaussian: Pittsburgh, 1995.
35. Johnson, K. H. Adv Quant Chem 1973, 7, 143.
36. Ziegler, T.; Tschinke, V.; Baerends, E. J.; Snijders, J. G.; Ravenek, W. J Phys Chem 1989, 93, 3050.
37. ADF program package version 2.0.1; Baerends, E. J.; Ellis, D. E.; Ros, P. Chem Phys 1973, 2, 41; te Velde, G.; Baerends, E. J. J Comput Phys 1992, 99, 84.
38. ADF program package version 2.0.1; Baerends, E. J.; Ellis, D. E.; Ros, P. Chem Phys 1973, 2, 41; te Velde, G.; Baerends, E. J. J Comput Phys 1992, 99, 84.
39. Head, J. D. Int J Quant Chem 1997, 65, 827.
40. Ertl, G.; Neumann, M.; Streit, K. M. Surf Sci 1977, 64, 393.
41. Klünker, C.; Balden, M.; Lehwald, S.; Daum, W. Surf Sci 1996, 360, 104.
42. Fan, Q.; Pu, C.; Ley, K.; Smotkin, E. S. J Electrochem Soc 1996, 143, L21; Iddir, H.; Liu, R.; Smotkin, E. S. manuscript in preparation.
43. Fan, Q.; Pu, C.; Ley, K.; Smotkin, E. S. J Electrochem Soc 1996, 143, L21; Iddir, H.; Liu, R.; Smotkin, E. S. manuscript in preparation.
44. Brandt, R. K.; Sorbello, R. S.; Greenler, R. G. Surf Sci 1992, 271, 605.
45. Mulliken, R. S. J Chem Phys 1955, 23, 1833, 1841.
46. Wartnaby, C. E.; Stuck, A.; Yeo, Y. Y.; King, D. A. J Chem Phys 1996, 100, 12483.
47. Lee, W. T.; Ford, L.; Blowers, P.; Nigg, H. L.; Masel, R. I. Surf Sci 1998, 416, 141.
48. Fukutani, K.; Magkoev, T. T.; Murata, Y.; Terakura, K. Surf Sci 1996, 363, 185.
49. Ertl, G. Electrochim Acta 1998, 43, 2743.
50. Cook, M.; Karplus, M. J Phys Chem 1987, 91, 31.