Ab initio calculation of bowl, cage, and ring isomers of C 20 and C 20 -

Journal of Chemical Physics

Volumn 122, Issue 20, 2005, Pages

  An, Wei ^a   Gao, Yi ^a   Bulusu, Satya ^a   Zeng, X C ^a  

^a UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON-PHONON COUPLING; ELECTRONIC ENERGIES; FULLERENE CAGES; RING ISOMERS;

BINDING ENERGY; CARBON NANOTUBES; FREE ENERGY; ISOMERS; NANOSTRUCTURED MATERIALS; PHOTOELECTRON SPECTROSCOPY; POLARIZATION; PROBABILITY DENSITY FUNCTION;

CARBON;

EID: 20844444381     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1903946     Document Type: Article

References (66)

1. K. Raghavachari, D. L. Strout, G. K. Odom, G. E. Scuseria, J. A. Pople, B. G. Johnson, and P. M. W. Gill, Chem. Phys. Lett. 214, 357 (1993).
2. P. R. Taylor, E. Bylaska, J. H. Weare, and R. Kawai, Chem. Phys. Lett. 235, 558 (1995).
3. Z. Q. Wang, P. Day, and R. Pachter, Chem. Phys. Lett. 248, 121 (1996).
4. J. M. L. Martin, J. El-Yazal, and J.-P. Francois, Chem. Phys. Lett. 248, 345 (1996).
5. R. B. Murphy and R. A. Friesner, Chem. Phys. Lett. 288, 403 (1998).
6. E. Bylaska, P. R. Taylor, R. Kawai, and J. H. Weare, J. Phys. Chem. 100, 6966 (1996).
7. S. Sokolova, A. Lüchow, and J. B. Anderson, Chem. Phys. Lett. 323, 229 (2000).
8. L. Mitas, E. L. Shirley, and D. M. Ceperley, J. Chem. Phys. 95, 3467 (1991).
9. J. C. Grossman, L. Mitas, and K. Raghavachari, Phys. Rev. Lett. 75, 3870 (1995).
10. A. Castro, M. A. L. Marques, J. A. Alonso, G. F. Bertsch, K. Yabana, and A. Rubio, J. Phys. Chem. 116, 930 (2002).
11. A. H. Romero, D. Sebastiani, R. Ramirez, and M. Kiwi, J. Phys. Chem. 366, 134 (2002).
12. R. O. Jones and G. Seifert, J. Chem. Phys. 79, 443 (1997).
13. G. Galli, F. Gygi, and J.-C. Golaz, Phys. Rev. B 57, 1860 (1998).
14. M. Saito and Y. Miyamoto, Phys. Rev. Lett. 87, 035503-1 (2001).
15. J. Lu, S. Y. Re, Y.-k. Choe, Phys. Rev. B 68, 125415 (2003).
16. S. Grimme and C. Muck-Lichtenfeld, ChemPhysChem 3, 207 (2002).
17. B. Paulus, Phys. Chem. Chem. Phys. 5, 3364 (2003).
18. G. von Helden, M.-T. Hsu, N. G. Gotts, P. R. Kemper, and M. T. Bowers, Chem. Phys. Lett. 204, 15 (1993).
19. Ph. Dugourd, R. R. Hudgins, J. M. Tenenbaum, and M. F. Jarrold, Phys. Rev. Lett. 80, 4197 (1998).
20. A. K. Ott, G. A. Rechtsteiner, C. Felix, O. Hampe, M. F. Jarrold, R. P. Van Duyne, and K. Raghavachari, J. Phys. Chem. 109, 9652 (1998);
21. W. Eberhardt, Phys. Rev. Lett. 74, 1095 (1995).
22. H. Handschuh, G. Ganteför, B. Kessler, P. S. Bechthold, and W. Eberhardt, Phys. Rev. Lett. 74, 1095 (1995).
23. H. Prinzbach, A. Weiler, P. Landenberger, Nature (London) 407, 60 (2000).
24. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature (London) 318, 162 (1985).
25. K. Tanigaki, T. W. Ebbesen, S. Saito, J. Mizuki, J. S. Tsai, Y. Kubo, and S. Kuroshima, Nature (London) 352, 222 (1991).
26. Y. Achiba, T. Nakagawa, Y. Matusui, Chem. Phys. Lett. 7, 98 (1991).
27. F. Henari, J. Callaghan, H. Stiel, W. Blau, and D. Cardin, Chem. Phys. Lett. 199, 144 (1992).
28. H. W. Kroto, Nature (London) 329, 529 (1987).
29. C. Piskoti, J. Yarger, and A. Zettl, Nature (London) 393, 771 (1998).
30. G. von Helden, N. G. Gotts, and M. T. Bowers, Nature (London) 363, 60 (1993).
31. A. Devos and M. Lannoo, Phys. Rev. B 58, 8236 (1998).
32. H. W. Kroto, K. Mckay, Nature (London) 331, 328 (1988).
33. C. J. Brabec, E. B. Anderson, B. N. Davidson, S. A. Kajihara, Q.-M. Zhang, and J. Bernholc, Phys. Rev. B 46, 7326 (1992).
34. M. F. Jarrold, Nature (London) 407, 26 (2000).
35. W. J. Hehre, L. Radom, P. von R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
36. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
37. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision B.03, Gaussian, Inc., Pittsburgh, PA, 2003.
38. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
39. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
40. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54, 16533 (1996).
41. K. Burke, J. P. Perdew, and Y. Wang, Electronic Density Functional Theory: Recent Progress and New Directions (Plenum, New York, 1998).
42. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
43. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).
44. Y. Zhao, B. J. Lynch, and D. G. Truhlar, Phys. Chem. Chem. Phys. 7, 43 (2005).
45. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
46. C. Moller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
47. M. Head-Gordon, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 153, 503 (1988).
48. J. B. Foresman and A. Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd ed. (Gaussian, Inc., Pittsburgh, PA, 1996).
49. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 166, 281 (1990).
50. M. Head-Gordon and T. Head-Gordon, Chem. Phys. Lett. 220, 122 (1994).
51. S. Saebo and J. Almlof, Chem. Phys. Lett. 154, 83 (1989).
52. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. 14, 545 (1978).
53. K. Raghavachari, G. W. Trucks, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 157, 479 (1989).
54. K. Krishnan and J. A. Pople, Int. J. Quantum Chem. 14, 91 (1978).
55. G. W. Trucks, E. A. Salter, C. Sosa, and R. J. Bartlett, Chem. Phys. Lett. 147, 359 (1988).
56. G. W. Trucks, J. D. Watts, E. A. Salter, and J. Bartlett, Chem. Phys. Lett. 153, 490 (1988).
57. M. Saito and Y. Okamoto, Phys. Rev. B 60, 8939 (1999).
58. 2, version3.8, Molecular Simulations Inc., San Diego, CA, 1998.
59. GAUSSVIEW3.0, Gaussian, Inc., Pittsburgh, PA, 2002.
60. K. M. Kadish and R. S. Ruoff, Fullerenes_chemistry, Physics, and Technology (Wiley-Interscience, New York, 2000), p. 300.
61. http://www.gaussian.com/g_ur/k_freq.htm
62. G. L. Gutsev, P. Jena, H. J. Zhai, and L. S. Wang, J. Chem. Phys. 115, 7935 (2001).
63. J. C. Rienstra-Kiracofe, G. S. Tschumper, and H. F. Schaefer III, Chem. Rev. (Washington, D.C.) 102, 231 (2002).
64. J. Li, X. Li, H. J. Zhai, and L. S. Wang, Science 299, 864 (2003).
65. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999).
66. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999).