Electronic Structure of Tubular Aromatic Molecules Derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube

Journal of the American Chemical Society

Volumn 126, Issue 11, 2004, Pages 3597-3607

  Zhou, Zhiyong ^a   Steigerwald, Michael ^a   Hybertsen, Mark ^b   Brus, Louis ^a   Friesner, Richard A ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

^b NONE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANOTUBES; CHARGE TRANSFER; ENERGY GAP; FERMI LEVEL; ORGANIC COMPOUNDS; POLARIZATION;

BAND GAP; BOND ALTERNATION;

ELECTRONIC STRUCTURE;

AROMATIC COMPOUND; CARBON; HYDROGEN;

ARTICLE; CALCULATION; CHEMICAL BINDING; CHEMICAL STRUCTURE; ELECTRON; ELECTRONICS; ENERGY; ENERGY TRANSFER; GEOMETRY; IONIZATION; MOLECULAR STABILITY; POLARIZATION;

EID: 1642335714     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja039294p     Document Type: Article

References (59)

1. Mintmire, J. W.; Dunlap, B. I.; White, C. T. Phys. Rev. Lett. 1992, 68, 631.
2. Saito, R.; Fujita, M.; Dresselhaus, G.; Dresselhaus, M. S. Phys. Rev. B 1992, 46, 1804.
3. Ding, J. W.; Yan, X. H.; Cao, J. X. Phys. Rev. B 2002, 66, 073401.
4. Yu, Z. H.; Brus, L. E. J. Phys. Chem. B 2001, 105, 6831.
5. Nakamura, E.; Tahara, K.; Matsuo, Y.; Sawamura, M. J. Am. Chem. Soc. 2003, 125, 2834.
6. 5h symmetry.
7. Coulson, C. A. Proc. R. Soc. London, Ser. A 1938, 164, 383.
8. The Coulson model is equivalent to assuming that the wave functions have nodes on the missing sections beyond the tube ends. In applying the Coulson model to all of the states in Figure 1, we are generalizing to the usual envelope function model and applying this nodal condition. For odd N, J values up to (N + 1)/2 are included. We also neglect mixing between states of the same symmetry coming from different bands.
9. When curvature is not considered, the Fermi momentum is exactly 2/3 of the zone boundary.
10. Rochefort, A.; Salahub, D. R.; Avouris, P. J. Phys. Chem. B 1999, 103, 641.
11. Yamabe, T.; Imade, M.; Tanaka, M.; Sato, T. Synth. Met. 2001, 117, 61.
12. Cioslowski, J.; Rao, N.; Moncrieff, D. J. Am. Chem. Soc. 2002, 124, 8485.
13. Li, J. Q.; Zhang, Y. F.; Zhang, M. X. Chem. Phys. Lett. 2002, 364, 338.
14. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
15. Raghavachari, K. Theor. Chem. Acc. 2000, 103, 361.
16. Muscat, J.; Wander, A.; Harrison, N. M. Chem. Phys. Lett. 2001, 342, 397.
17. Perry, J. K.; Tahir-Kheli, J.; Goddard, W. A. Phys. Rev. B 2002, 65, 144501.
18. Kudin, K. N.; Scuseria, G. E.; Martin, R. L. Phys. Rev. Lett. 2002, 89, 266402.
19. Jaguar 5.0, Schrodinger, L.L.C., Portland, OR, 1991-2003.
20. Q-Chem 2.0: A high-performance ab initio electronic structure program: Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld. C.; Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y.; Besley, N. A.; Maslen, P. E.; Dombroski, J. P.; Daschel. H.; Zhang, W.; Korambath, P. P.; Baker, J.; Byrd, E. F. C.; Van Voorhis. T.; Oumi, M.; Hirata, S.; Hsu, C.-P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M.; Pople, J. A. J. Comput. Chem. 2000, 21, 1532-1548.
21. Wang, X. B.; Ding, C. F.; Wang, L. S. J. Chem. Phys. 1999, 110, 8217.
22. Rudolf, P.; Golden, M. S.; Bruhwiler, P. A. J. Electron Spectrosc. Relat. Phenom. 1999, 100, 409.
23. Bauernschmitt, R.; Ahlrichs, R.; Hennrich, F. H.; Kappes, M. M. J. Am. Chem. Soc. 1998, 120, 5052.
24. Gao, Y.; Liu, C. G.; Jiang, Y. S. J. Phys. Chem. A 2002, 106, 5380.
25. Telesca, R.; Bolink, H.; Yunoki, S.; Hadziioannou, G.; Van Duijnen, P. T.; Snijders, J. G.; Jonkman, H. T.; Sawatzky, G. A. Phys. Rev. B 2001, 6315.
26. Pogantsch, A.; Heimel, G.; Zojer, E. J. Chem. Phys. 2002, 117, 5921.
27. Hirata, S.; Lee, T. J.; Head-Gordon, M. J. Chem. Phys. 1999, 111, 8904.
28. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218.
29. Neiss, C.; Saalfrank, P.; Parac, M.; Grimme, S. J. Phys. Chem. A 2003, 107, 140.
30. Cave, R. J.; Castner, E. W. J. Phys. Chem. A 2002, 106, 12117.
31. Halasinski, T. M.; Weisman, J. L.; Ruiterkamp, R.; Lee, T. J.; Salama, F.; Head-Gordon, M. J. Phys. Chem. A 2003, 107, 3660.
32. Choi, C. H.; Kertesz, M.; Karpfen, A. J. Chem. Phys. 1997, 107, 6712.
33. Perpete, E. A.; Champagne, B. J. Mol. Struct. (THEOCHEM) 1999, 487, 39.
34. Tanaka, K.; Ago, H.; Yamabe, T.; Okahara, K.; Okada, M. Int. J. Quantum Chem. 1997, 63, 637.
35. Sun, G. Y.; Kurti, J.; Kertesz, M.; Baughman, R. H. J. Phys. Chem. B 2003, 107, 6924.
36. Haugen, W.; Traetteb, M. Acta Chem. Scand. 1966, 20, 1726.
37. Parr, R. G.; Chattaraj, P. K. J. Am. Chem. Soc. 1991, 113, 1854.
38. Parr, R. G.; Zhou, Z. X. Acc. Chem. Res. 1993, 26, 256.
39. Pearson, R. G. Acc. Chem. Res. 1993, 26, 250.
40. Ouyang, M.; Huang, J. L.; Cheung, C. L.; Lieber, C. M. Science 2001, 292, 702.
41. Matsuo, Y.; Tahara, K.; Nakamura, E. Org. Lett. 2003, 5, 3181.
42. Blase, X.; Benedict, L. X.; Shirley, E. L.; Louie, S. G. Phys. Rev. Lett. 1994, 72, 1878.
43. Li, J. Q.; Zhang, Y. F.; Zhang, M. X. Chem. Phys. Lett. 2002, 364, 328.
44. Infinite tube band symmetries taken from Figure 5 of ref 2.
45. This agreement is similar to the previously mentioned good agreement between the static DFT (with B3LYP) optical transitions and the experimental optical spectra of bulk crystals.
46. Jiang, J.; Dong, J. M.; Wan, X. G.; Xing, D. Y. Phys. Lett. A 1998, 241, 274.
47. Liang, W. Z.; Wang, X. J.; Yokojima, S.; Chen, G. H. J. Am. Chem. Soc. 2000, 122, 11129.
48. See: Herzberg, G. Spectra of Diatomic Molecules, 2nd ed.; van Nostrand: Princeton, 1950; p 384.
49. Eyring, H.; Walter, J.; Kimball, G. Quantum Chemistry; Wiley and Son: New York, 1944; eq 8-63.
50. Brus, L. E. J. Chem. Phys. 1983, 79, 5566.
51. Makov, G.; Nitzan, A.; Brus, L. E. J. Chem. Phys. 1988, 88, 5076.
52. Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974.
53. Suzuki, S.; Bower, C.; Watanabe, Y.; Zhou, O. Appl. Phys. Lett. 2000, 76, 4007.
54. Equation 3.7 of ref 52.
55. Anderson, P. W. Phys. Rev. Lett. 1975, 34, 953.
56. Luo, J.; Peng, L. M.; Xue, Z. Q.; Wu, J. L. Phys. Rev. B 2002, 66.
57. Perdew, J. P. Phys. Rev. B 1988, 37, 6175.
58. Sabin, J. R.; Trickey, S. B.; Apell, S. P.; Oddershede, J. Int. J. Quantum Chem. 2000, 77, 358.
59. In an analogous situation, η is called the "quasiparticle band gap" in the semiconductor nanocrystal literature when the HOMO-LUMO gap dominates.