Origin of bulklike structure and bond length disorder of Pt37 and Pt6Ru31 clusters on carbon: Comparison of theory and experiment

Journal of the American Chemical Society

Volumn 128, Issue 1, 2006, Pages 131-142

  Wang, Lin Lin ^a   Khare, Sanjay V ^a,b   Chirita, Valeriu ^c   Johnson, D D ^a   Rockett, Angus A ^a   Frenkel, Anatoly I ^d   Mack, Nathan H ^a,e   Nuzzo, Ralph G ^a,e  

^a University of Illinois at Urbana Champaign   (United States)

^b UNIVERSITY OF TOLEDO   (United States)

^c LINKÖPING UNIVERSITY   (Sweden)

^d YESHIVA UNIVERSITY   (United States)

^e UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSTS; FUEL CELLS; ORGANOMETALLICS; OXIDATION; PLATINUM; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; ELECTROCATALYTIC MATERIALS; METAL-METAL BOND; METALLOORGANIC;

NANOSTRUCTURED MATERIALS;

CARBON; METAL DERIVATIVE; NANOPARTICLE; PLATINUM; RUTHENIUM;

ARTICLE; CATALYSIS; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ELEMENTARY PARTICLE; OXIDATION; PARTICLE SIZE; STRUCTURE ANALYSIS; THEORY;

EID: 30744453010     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja053896m     Document Type: Article

References (55)

1. Aiken, J. D., III.; Finke, R. G. J. Mol. Catal. A: Chem. 1999, 145, 1-44.
2. Margitfalvi, J. L.; Goboeloes, S. Catalysis 2004, 17, 1-104.
3. Min, B. K.; Wallace, W. T.; Goodman, D. W. J. Phys. Chem. B 2004, 108, 14609-14615.
4. Seiler, T.; Savinova, E. R.; Friedrich, K. A.; Stimming, U. Electrochim. Acta 2004, 49, 3927-3936.
5. Captain, D. K.; Amiridis, M. D. J. Catal. 2000, 194, 222-232.
6. Keresszegi, C.; Mallat, T.; Grunwaldt, J.-D.; Baiker, A. J. Catal. 2004, 225, 138-146.
7. Nashner, M. S.; Frenkel, A. I.; Adler, D. L.; Shapley, J. R.; Nuzzo, R. G. J. Am. Chem. Soc. 1997, 119, 7700-7771.
8. Nashner, M. S.; Frenkel, A, I.; Somerville, D.; Hills, C. W.; Shapley, J. R.; Nuzzo, R. G. J. Am. Chem. Soc. 1998, 120, 8093-8101.
9. Hills, C. W.; Nashner, M. S.; Frenkel, A. I.; Shapley, J. R.; Nuzzo, R. G. Langmuir 1999, 15, 690-700.
10. Hills, C. W.; Mack, N. H.; Nuzzo, R. G. J. Phys. Chem. B 2003, 107, 2626-2636.
11. Frenkel, A. I.; Hills, C. W.; Nuzzo, R. G. J. Phys. Chem. B 2001, 105, 12689-12703.
12. Pfandzelter, R.; Steierl, G.; Rau, C. Phys. Rev. Lett. 1995, 74, 3467-3470.
13. Binns, C.; Baker, S, H.; Demangeat, C.; Parlebas, J. C. Surf. Sci. Rep. 1999, 34, 105-170.
14. Clark, G. W.; Kesmodel, L. L. J. Vac. Sci. Technol., B 1993, 11, 131-136.
15. Heiz, U.; Bullock, E. L. J. Mater. Chem. 2004, 14, 564-577.
16. Henry, C. R. Chem. Phys. Solid Surf. 2003, 11, 247-290.
17. Gates, B. C. Chem. Rev. 1995, 95, 511-522.
18. Sugihara, M.; Buss, V.; Entel, P.; Hafner, J.; Bondar, A. N.; Elstner, M.; Frauenheim, T. Phase Transitions 2004, 77, 31-45.
19. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566-569.
20. Perdew, J. P.; Zunger, A. Phys. Rev. B: Condens. Matter Mater. Phys. 1981, 23, 5048-5079.
21. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249.
22. Mattsson, A. E.; Schultz, P. A.; Desjarlais, M. P.; Mattsson, T. R.; Leung, K. Modell. Simulation Mater. Sci. Eng. 2005, 13, R1-R31.
23. Kurth, S.; Perdew, J. P.; Blaha, P. Int. J. Quant. Chem. 1999, 75, 889-909.
24. Kresse, G.; Hafner, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1993, 17, 558-561.
25. Kresse, G. Technische Universum Wien, Ph.D. Thesis, 1993.
26. Kresse, G.; Furthmüller, J. Phys. Rev. B: Condens. Matter 1996, 54, 11169-11186.
27. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50.
28. Dreizler, R. M.; Gross, E. K. U. Density Functional Theory: An Approach to the Quantum Many-Body Problem; Springer-Verlng: New York, 1990.
29. Kittel, C. Introduction to Solid State Physics, 7th ed.; Wiley: New York, 1996.
30. Yin, M. T.; Cohen, M. L. Phys. Rev. B 1984, 29, 6996-6998.
31. Apra, E.; Fortunelli, A. J. Mol. Struct-Theochem 2000, 501, 251-259.
32. Apra, R.; Fortunelli, A. J. Phys. Chem. A 2003, 107, 2934-2942.
33. Xiao, L.; Wang, L. C. J. Phys. Chem. A 2004, 108, 8605-8614.
34. Guirado-Lopez, R.; Spanjaard, D.; Desjonqueres, M. C.; Aguilera-Granja, F. J. Magn. Magn. Mater. 1998, 186, 214-222.
35. Deng, K. M.; Yang, J. L.; Xiao, C. Y.; Wang, K. L. Phys. Rev. B: Condens. Matter 1996, 54, 2191-2197.
36. Kumar, V.; Kawazoe, Y. Eur. Phys. J. D 2003, 24, 81-84.
37. Zhang, W. Q.; Zhao. H. T.; Wang, L. C. J. Phys. Chem. B 2004, 108, 2140-2147,
38. Materer, N.; Starke, U.; Barbieri, A.; Doll, R.; Heinz, K.; Vanhove, M. A.; Somorjai, G. A. Surf. Sci. 1995, 325, 207-222.
39. Crljen, Z.; Lazic, P.; Sokcevic, D.; Brako, R. Phys. Rev. B: Condens, Matter 2003, 68, 195411-195411.
40. Ho, K. M.; Bohnen, K. P. Phys. Rev. B 1985, 32, 3446-3450.
41. Jennison, D. R.; Schultz, P. A.; Sears, M. P. J. Chem. Phys. 1997, 106, 1856-1862.
42. Mannstadt, W. Surf. Sci. 2003, 525, 119-125.
43. Hakkinen, H.; Barnett, R. N.; Landman, U. Phys. Rev. Lett. 1999, 82, 3264-3267.
44. Hergert, W.; Rennert, P.; Demangeat, C.; Dreysse, H. Surf. Rev. Lett, 1995, 2, 203-217.
45. Rehr, J. J.; Albers, R. C. Rev. Mod. Phys. 2000, 72, 621-654.
46. Stern, E. A.; Newville, M.; Ravel, B.; Yacoby, Y.; Haskel, D. Physica B 1995, 209, 117-120.
47. For simplicity, we define the Pt-Ru "bulk" values by considering the concentration-weighted average of Pt and Ru fcc lattice constants (so-called Vegard's rule), which just indicates a completely geometric expectation, However, we note that there are always deviations from Vegard's rule in any alloy system, i.e., positive (negative) deviation for segregating (ordering) type.
48. Ankudinov, A. L.; Rehr, J. J.; Low, J. J.; Bare, S. R. J. Chem. Phys. 2002, 116, 1911-1919.
49. Boyanov, B. I.; Morrison, T. I. J. Phys. Chem. 1996, 100, 16310-16317.
50. Hume-Rothery, W.; Smallman, R. E.; Haworth, C. W. The Structure of Metals and Alloys, 5th ed.; The Institute of Metals: London, U.K., 1969.
51. Pinski. F. J.; Ginatempo, B.; Johnson D. D., Staunton J. B., Stocks, G. M.; Gyorffy, B. L. Phys. Rev. Lett. 1992, 68, 1962-1962.
52. Honig, R. R.; Kramer, D. A. RCA Review: RCA Laboratories: Princeton, NJ, 1969.
53. Daw, M. S.; Baskes, M. I. Phys. Rev. B: Condens. Matter Mater. Phys. 1984, 29, 6443-6453.
54. Foiles, S. M.; Baskes, M. I.; Daw, M. S. Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 33, 7983-7991.
55. Johnson, R. A. Phys. Rev. B: Condens. Matter 1989, 39, 12554-12559.