Density Functional Theory Study of Copper Clusters

Journal of Physical Chemistry B

Volumn 103, Issue 15, 1999, Pages 2830-2840

  Balbuena, Perla B ^a   Derosa, Pedro A ^a   Seminario, Jorge M ^b  

^a University of South Carolina   (United States)

^b UNIVERSITY OF SOUTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001649233     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp982775o     Document Type: Article

References (58)

1. Pacchioni, G. Cluster Modelling of Oxide Surfaces: Structure, Adsorption and Reactivity. In Chemisorption and Reactivity on Supported Clusters and Thin Films: Towards an Understanding of Microscopic Processes in Catalysis; Lambert, R. M., Pacchioni, G., Eds.; NATO ASI Series; Plenum: New York, 1997; Vol. 331.
2. Schulte, F. K. Surf. Sci. 1976, 56, 427-444.
3. Kolb, D. M.; Przasnyski, M.; Gerischer, H. J. Electroanal. Chem. 1974, 54, 25.
4. Leiva, E.; Schmickler, W. Chem. Phys. Lett. 1989, 160, 75-79.
5. Gerischer, H.; Kolb, D. M.; Przasnyski, M. Surf. Sci. 1974, 43, 282.
6. Miura, K.; Yamada, A.; Tanaka, M. Electrochim. Acta 1996, 41, 249-256.
7. Wandelt, K. Appl. Surf. Sci. 1997, 111, 1-10.
8. Riviere, J. C. Work function: measurements and results. In Solid State Science; Green, M., Ed.; Marcel Dekker: New York, 1969; pp 179-289.
9. Lang, N. D.; Kohn, W. Phys. Rev. B 1970, 1, 4555-4568.
10. Lang, N. D.; Kohn, W. Phys. Rev. B 1971, 3, 1215-1223.
11. Lang, N. D. Phys. Rev. B 1971, 4, 4234-4245.
12. Lang, N. D.; Kohn, W. Phys. Rev. B 1973, 7, 3541-3550.
13. Alonso, J. A.; March, N. H. Electrons in metals and alloys; Academic Press: London, 1989.
14. Ashcroft, M. Solid-state physics; Sounders College Publishing: Orlando, FL, 1976.
15. Haberlen, O. D.; Chung, S. C.; Stener, M.; Rosch, N. J. Chem. Phys. 1997, 106, 5189-5201.
16. Kiejna, A.; Pogosov, V. V. J. Phys.: Condens. Matter 1996, 8, 4245-4257.
17. Pacchioni, G.; Chung, S. C.; Kruger, S.; Rosch, N. Chem. Phys. 1994, 184, 125-137.
18. Ross, R. B.; Ermler, W. C.; Kern, C. W.; Pitzer, R. M. Int. J. Quantum Chem. 1992, 41, 733-747.
19. Li, Y. S.; Daelen, M. A. v.; King-Smith, D.; Wrinn, M.; Wimmer, E.; Newsam, J. M.; Klitsner, T.; Sears, M. P.; Carlson, G.; Nelson, J.; Allan, D. C.; Teter, M. P. Density functional methods and applications to materials problems. Mater. Res. Soc. Symp. Proc., 1994.
20. Seminario, J. M.; Tour, J. M. Ab initio methods for the study of molecular systems for nanometer technology. In Molecular electronics: science and technology; Aviram, A., Ratner, M., Eds.; Annals of the New York Academy of Sciences: New York, 1998.
21. Tour, J. M.; Kozaki, M.; Seminario, J. M. J. Am. Chem. Soc. 1998, 120, 8486-8493.
22. Seminario, J. M.; Zacarias, A. G.; Tour, J. M. J. Am. Chem. Soc. 1998, 120, 3970-3974.
23. Seminario, J. M.; Tour, J. M. Int. J. Quantum Chem. 1997, 65, 749-758.
24. Hoffmann, R. Solids and Surfaces, a Chemist's View of Bonding in Extended Structures; VCH Publishers: New York, 1988.
25. Modern Density Functional Theory: A Tool for Chemistry; Seminario, J. M., Politzer, P., Eds.; Elsevier: Amsterdam, 1995.
26. Recent Developments and Applications of Modern Density Functional Theory; Seminario, J. M., Ed.; Elsevier Science Publishers: Amsterdam, 1996; Vol. 4.
27. Recent Advances in Density Functional Theory (Part I); Chong, D. P., Ed.; World Scientific: Singapore, 1995.
28. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
29. Kryachko, E. S.; Ludeña, E. Energy Density Functional Theory of Many-electron Systems; Academic Press: New York, 1990.
30. Dreizler, R. M.; Gross, E. K. U. Density Functional Theory; Springer-Verlag: Berlin, 1990.
31. Labanowski, J. K.; Andzelm, J. W. Density functional methods in chemistry; Springer-Verlag: New York, 1991.
32. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283.
33. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284-298.
34. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
35. Perdew, J. P. Unified theory of exchange and correlation beyond the local density approximation. In Electronic Structure of Solids; Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991.
36. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687.
37. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249.
38. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; 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. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94, revision E.1; Gaussian Inc.: Pittsburgh, 1997.
39. Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 1996, 17, 49-56.
40. Neyman, K. M.; Pacchioni, G.; Rosch, N. Adsorption complexes on oxides: density functional model cluster studies. In Recent developments and applications of modern density functional theory; Seminario, J. M., Ed.; Elsevier: Amsterdam, 1996; pp 569-619.
41. Hoffmann, R.; Lipscomb, W. N. J. Chem. Phys. 1962, 36, 3489.
42. Baetzold, R. C. J. Phys. Chem. 1978, 82, 738-744.
43. Leopold, D. G.; Ho, J.; Lineberger, W. C. J. Chem. Phys. 1987, 86, 1715.
44. Jackson, K. A. Phys. Rev. B 1993, 47, 9715-9722.
45. Richtsmeier, S. C.; Dixon, D. A.; Gole, J. L. J. Phys. Chem. 1982, 86, 3937-3941.
46. Howard, J. A.; Preston, K. F.; Sutcliffe, R.; Mile, B. J. Phys. Chem. 1983, 87, 536-537.
47. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833, 1841, 2338, 2343.
48. Politzer, P.; Truhlar, D. G. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Plenum Press: New York, 1981.
49. Burdett, J. K. Chemical bonding in solids; Oxford: New York, 1995.
50. Kittel, C. Introduction to solid-state physics, 4th ed.; Wiley: New York, 1971.
51. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036.
52. Huber, K. P.; Herzberg, G. Molecular spectra and molecular structure; Van Nostrand-Reinhold Company: Ottawa, 1978.
53. Payami, M.; Nafari, N. J. Chem. Phys. 1998, 109, 5730-5740.
54. Knickelbein, M. Chem. Phys. Lett. 1992, 192, 129.
55. Zhao, J. J.; Han, M.; Wang, G. H. Phys. Rev. B 1993, 48, 15297-15300.
56. Zhao, J.; Chen, X.; Wang, G. Chem. Phys. Lett. 1996, 254, 21-24.
57. Handbook of Chemistry and Physics, 77th ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, 1997.
58. Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L., Jr. Phys. Rev. Lett. 1982, 49, 1691-1694.