Structures, rugged energetic landscapes, and nanothermodynamics of Al n (2 ≤ n ≤ 65) particles

Journal of the American Chemical Society

Volumn 129, Issue 48, 2007, Pages 14899-14910

  Zhen, Hua Li ^a   Jasper, Ahren W ^a   Truhlar, Donald G ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STATES; ISOMERS; MOLECULAR DYNAMICS; NANOPARTICLES; THERMAL ENERGY; THERMODYNAMICS;

ENERGETIC LANDSCAPES; GLOBAL MINIMUM STRUCTURE; METAL NANOPARTICLES;

ALUMINUM COMPOUNDS;

ALUMINUM; NANOPARTICLE;

ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; ENTROPY; ISOMER; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; PARTICLE SIZE; THERMODYNAMICS;

EID: 36849025039     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja073129i     Document Type: Article

References (80)

1. Bernstein, E. R. Chemical Reactions in Clusters; Oxford University Press: New York, 1996.
2. Feldheim, D. L.; Foss, C. A. Metal Nanoparticles: Synthesis, Characterization, and Applications; Marcel Dekker: New York, 2002.
3. Buchachenko, A. L. Russian Chem. Rev. 2003, 72, 375.
4. Schmid, G. Nanoparticles: From Theory to Applications; Wiley-VCH: Weinheim, 2004.
5. Baletto, F.; Ferrando, R. Rev. Mod. Phys. 2005, 77, 371.
6. Deaven, D. M.; Ho, K. M. Phys. Rev. Lett. 1995, 75, 288.
7. Ho, K.-M.; Shvartsburg, A. A.; Pan, B.; Lu, Z.-Y.; Wang, C. Z.; Wacker, J. G.; Fye, J. L.; Jarrold, M. F. Nature 1998, 392, 582.
8. Rata, I.; Shvartsburg, A. A.; Horoi, M.; Frauenheim, Th.; Siu, K. W. M.; Jackson, K. A. Phys. Rev. Lett. 2000, 85, 546.
9. Wales, D. J.; Scheraga, H. A. Science, 1999, 285, 1368;
10. Wales, D. J.; Doye, J. P. K. J. Phys. Chem. A 1997, 101, 5111.
11. Jackson, K. A.; Horoi, M.; Chaudhuri, I.; Frauenheim, T.; Shvartsburg, A. A. Comput. Mater. Sci. 2006, 35, 232.
12. Kirkpatrick, S.; Gelatt, C. D., Jr.; Vecchi, M. P. Science 1983, 220, 671.
13. Wales, D. J. Energy Landscapes with Applications to Clusters, Biomolecules, and Glasses; Cambridge University Press: Cambridge, 2003.
14. Buck, U.; Krohne, R. J. Chem. Phys. 1996, 105, 5408.
15. Wöste, L. Z. Phys. Chem. 1996, 196, 1.
16. Murray, C. B.; Sun, S.; Doyle, H.; Betley, T. MRS Bull. 2001, 26, 985.
17. Kim, J. H.; Germer, T. A.; Mulholland, G. W.; Ehrman, S. H. Adv. Mater 2002, 14, 518.
18. Chandra, A.; Clemens, B. M. J. Appl. Phys. 2004, 96, 6776.
19. Kohno, M.; Orii, T.; Hirasawa, M.; Seto, T.; Murakami, Y.; Chiashi, S.; Miyauchi, Y.; Maruyama, S. Appl. Phys. A: Mater. Sci. Process. 2004, 79, 787.
20. Qu, L.; Dai, L.; Osawa, E. J. Am. Chem. Soc. 2006, 128, 5523.
21. Yu, S.; Sun, C.-J.; Chow, G.-M. In Nanostructured Materials, 2nd ed.; Koch, C. C., Ed.; William Andrew Publishing: Norwich, NY, 2007; p 3.
22. Hill, T. L. J. Chem. Phys. 1962, 36, 3182.
23. Hill, T. L. Thermodynamics of Small Systems; Dover: New York, 1994.
24. Hill, T. L. Nano Lett. 2001, 1, 111.
25. Hill, T. L. Nano Lett. 2001, 1, 273.
26. Hill, T. L.; Chamberlin, R. V. Proc. Natl. Acad. Sci. U.S.A. 1998, 95, 12779.
27. Chamberlin, R. V. Nature 2000, 408, 337.
28. Giebultowicz, T. Nature 2000, 408, 299.
29. Debenedetti, P. G.; Stillinger, F. H.; Truskett, T. M.; Roberts, C. J. J. Phys. Chem. B 1999, 103, 7390.
30. Jellinek, J.; Goldberg, A. J. Chem. Phys. 2000, 113, 2570.
31. Nave, E. L.; Mossa, S.; Sciortino, F. Phys. Rev. Lett. 2002, 88, 225701.
32. Apol, M. E. F.; Amadei, A. J. Phys. Chem. B 2003, 107, 1410.
33. Wales, D. J.; Doye, J. P. K. J. Chem. Phys. 2003, 119, 12409.
34. Keyes, T.; Chowdhary, J. Phys. Rev. E 2004, 69, 41104.
35. Attili, A.; Gallo, P.; Rovere, M. Phys. Rev. E 2005, 71, 31204.
36. Gu, X.; Bulusu, S.; Li, X.; Zeng, X. C.; Li, J.; Gong, X. C.; Wang, L.-S. J. Phys. Chem. C 2007, 111, 8228.
37. Berry, R. S. In Microscale Energy Transport; Tien, C. L., Majumdar, A. C., Gerner, F. M., Eds.; Taylor & Francis: Washington, 1998; p 149.
38. Proykova, A.; Radev, R.; Li, F.-Y.; Berry, R. S. J. Chem. Phys. 1999, 110, 3887.
39. Proykova, A.; Berry, R. S. J. Phys. B 2006, 39, R167.
40. Alonso, J. A. Structure and Properties of Atomic Nanoclusters; Imperial College Press: London, 2005.
41. Cheng, H.-P.; Berry, R. S.; Whetten, R. L. Phys. Rev. B 1991, 43, 10647.
42. Elbayyariz, Z.; Erkoc, S. Phys. Status Solidi B 1992, 170, 103.
43. Lloyd, L. D.; Johnston, R. L. Chem. Phys. 1998, 236, 107.
44. Turner, G. W.; Johnston, R. L.; Wilson, N. T. J. Chem. Phys. 2000, 112, 4773.
45. Joswig, J.-O.; Springborg, M. Phys. Rev. B 2003, 68, 085408.
46. Sebetci, A.; Güvenç, Z. B. Modell. Simul. Mater. Sci. Eng. 2005, 13, 683.
47. Voter, A. F.; Chen, S. P. Mater. Res. Soc. Symp. Proc. 1987, 82, 175.
48. Murrell, J. N.; Mottram, R. E. Mol. Phys. 1990, 69, 571.
49. Murrell, J. N.; Rodriguez-Ruiz, J. Mol. Phys. 1990, 71, 823.
50. Sutton, A. P.; Chen, J. Philos. Mag. Lett. 1990, 61, 139.
51. Cleri, F.; Rosato, V. Phys. Rev. B 1993, 48, 22.
52. Jasper, A. W.; Staszewski, P.; Staszewski, G.; Schultz, N. E.; Truhlar, D. G. J. Phys. Chem. B 2004, 108, 8996.
53. Jasper, A. W.; Schultz, N. E.; Truhlar, D. G. J. Phys. Chem. B 2005, 109, 3915.
54. Jones, R. O. Phys. Rev. Lett. 1991, 67, 224.
55. Jones, R. O. J. Chem. Phys. 1993, 99, 1194.
56. Ahlrichs, R.; Elliott, S. D. Phys. Chem. Chem. Phys. 1999, 1, 13.
57. Rao, B. K.; Jena, P. J. Chem. Phys. 1999, 111, 1890.
58. Schultz, N. E.; G. Staszewska, P. Staszewski, Truhlar, D. G. J. Phys. Chem. B 2004, 108, 4850.
59. Bhatt, D.; Jasper, A. W.; Schultz, N. E.; Siepmann, J. I.; Truhlar, D. G. J. Am. Chem. Soc. 2006, 128, 4224.
60. Bhatt, D.; Schultz, N. E.; Jasper, A. W.; Siepmann, J. I.; Truhlar, D. G. J. Phys. Chem. B 2006, 110, 26135.
61. Breaux, G. A.; Neal, C. M.; Cao, B.; Jarrold, M. F. Phys. Rev. Lett. 2005, 94, 173401.
62. Akola, J.; Manninen, M. Phys. Rev. B 2001, 63, 193410.
63. Chase, M. W., Jr. NIST-JANAF Thermochemical Tables, 4th ed.; J. Phys. Chem. Ref. Data Monograph Series No. 9; American Institute of Physics: New York, 1998.
64. Chuang, F.-C.; Wang, C. Z.; Ho, K. H. Phys. Rev. B 2006, 73, 125431.
65. Petterson, L. G. M.; Bauschlicher, C. W., Jr.; Halicioglu, T. J. Chem. Phys. 1987, 87, 2205.
66. Jasper, A. W.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3, 210.
67. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158.
68. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 1384.
69. Chi, X.; Xi, S.; Zhuang, Y.; Xu, K. Chin. J. Chem. Phys. 2002, 15, 269.
70. Herzberg, G. Electronic Spectra of Polyatomic Molecules; Van Nostrand Reinhold: New York, 1966; p 20.
71. Brewer, L. The Cohesive Energy of the Elements. Report 3720; Lawrence Berkeley Laboratory: Berkeley, CA, 1973.
72. Hill, T. L. An Introduction to Statistical Thermodynamics; Addison-Wesley: Reading, MA, 1960; p 149.
73. McQuarrie, D. A. Statistical Mechanics; Harper & Row: New York, 1975; p 130.
74. Berry, R. S.; Rice, S. A.; Ross, J. Physical Chemistry, 2nd ed.; Oxford University Press: New York, 2000; p 570.
75. Doye, J. P. K.; Calvo, F. Phys. Rev. Lett. 2001, 86, 3570.
76. Wang, G. M.; Blaisten-Barojas, E.; Roitberg, A. E. J. Chem. Phys. 2001, 115, 3640.
77. Doye, J. P. K.; Calvo, F. J. Chem. Phys. 2003, 119, 12680.
78. Baletto, F.; Rapallo, A.; Rossi, G.; Ferrando, R. Phys. Rev. B 2004, 69, 235421.
79. Rossi, G.; Rapallo, A.; Mottet, C.; Fortunelli, A.; Baletto, F.; Ferrando, R. Phys. Rev. Lett. 2004, 93, 10553.
80. Truhlar, D. G.; Blais, N. C. J. Chem. Phys. 1977, 67, 1532.