Density functional calculations of the 13C NMR chemical shifts in (9,0) single-walled carbon nanotubes

Journal of the American Chemical Society

Volumn 126, Issue 40, 2004, Pages 13079-13088

  Zurek, Eva ^a   Autschbach, Jochen ^b  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY AT BUFFALO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; NUCLEAR MAGNETIC RESONANCE; SEMICONDUCTOR MATERIALS;

CHEMICAL SHIFTS; DENSITY FUNCTIONAL CALCULATIONS; QUANTUM CHEMICAL ANALYSIS;

CARBON NANOTUBES;

CARBON NANOTUBE; PROTON; SILANE DERIVATIVE; TETRAMETHYLSILANE; UNCLASSIFIED DRUG;

ARTICLE; ATOM; CARBON NUCLEAR MAGNETIC RESONANCE; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; MAGNETISM; QUANTUM CHEMISTRY; SEMICONDUCTOR; THEORETICAL STUDY;

EID: 5644255580     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja047941m     Document Type: Article

References (51)

1. Iijima, S. Nature 1991, 354, 56-58.
2. Minett, A.; Atkinson, K.; Roth, S. Carbon nanotubes. In Handbook of porous solids; Schüth, F., Sing, S. W., Weitkamp, J., Eds.; Wiley-VCH: Weinheim, 2002.
3. Yao, Z.; Postma, H. W. C.; Balents, L.; Dekker, C. Nature 1999, 402, 273-276.
4. Zhou, O.; Shimoda, H.; Gao, B.; Oh, S.; Fleming, L.; Yue, G. Acc. Chem. Res. 2002, 35, 1045-1053.
5. Baughman, R. H.; Cui, C.; Zakhidov, A. A.; Iqbal, Z.; Barisci, J. N.; Spinks, G. M.; Wallace, G. G.; Mazzoldi, A.; De Rossi, D.; Rinzler, A. G.; Jaschinski, O.; Roth, S.; Kertesz, M. Science 1999, 284, 1340-1344.
6. Gao, H.; Kong, Y.; Cui, D. Nano Lett. 2003, 3, 471-473.
7. Yudasaka, M.; Komatsu, T.; Ichihashi, T.; Achiba, Y.; Iijima, S. J. Phys. Chem. B 1998, 102, 4892-4896.
8. Zhang, M.; Yudasaka, M.; Iijima, S. J. Phys. Chem. B 2004, 108, 149-153.
9. Bandow, S.; Asaka, S.; Saito, Y.; Rao, A. M.; Grigorian, L.; Richter, E.; Eklund, P. C. Phys. Rev. Lett. 1998, 80, 3779-3782.
10. Krupke, R.; Hennrich, F.; v. Löhneysen, H.; Kappes, M. M. Science 2003, 301, 344-347.
11. Zheng, M.; Jagota, A.; Strano, M. S.; Santos, A. P.; Barone, P.; Chou, S. G.; Diner, B. A.; Dresselhaus, M. S.; McLean, R. S.; Onoa, G. B.; Samsonidze, G. G.; Semke, E. D.; Usrey, M.; Walls, D. J. Science 2003, 302, 1545-1548.
12. Cioslowski, J.; Rao, N.; Moncrieff, D. J. Am. Chem. Soc. 2002, 124, 8485-8489.
13. Zhou, Z.; Steigerwald, M.; Hybertsen, M.; Brus, L.; Friesner, R. A. J. Am. Chem. Soc. 2004, 126, 3597-3607.
14. Yumura, T.; Hirahara, K.; Bandow, S.; Yoshizawa, K.; Iijima, S. Chem. Phys. Lett. 2004, 386, 38-43.
15. Nomura, Y.; Fujita, H.; Narita, S.; Shibuya, T. Chem. Phys. Lett. 2003, 375, 72-75.
16. Cioslowski, J.; Rao, N.; Pernal, K.; Moncrieff, D. J. Chem. Phys. 2003, 118, 4456-4462.
17. Reiher, M.; Neugebauer, J. J. Chem. Phys. 2003, 118, 1634-1641.
18. Rochefort, A.; Salahub, D. R.; Avouris, P. J. Phys. Chem. B. 1999, 103, 641-646.
19. Latil, S.; Henrard, L.; Goze Bac, C.; Bernier, P.; Rubio, A. Phys. Rev. Lett. 2001, 86, 3160-3163.
20. Goze-Bac, C.; Latil, S.; Lauginie, P.; Jourdain, V.; Conard, J.; Duclaux, L.; Rubio, A.; Bernier, P. Carbon 2002, 40, 1825-1842.
21. Goze Bac, C.; Latil, S.; Vaccarini, L.; Bernier, P.; Gaveau, P.; Tahir, S.; Micholet, V.; Aznar, R. Phys. Rev. B 2001, 63, 100302-1-100302-4.
22. Tang, X.-P.; Kleinhammes, A.; Shimoda, H.; Fleming, L.; Bennoune, K. Y.; Shina, S.; Bower, C.; Zhou, O.; Wu, Y. Science 2000, 288, 492-494.
23. Hayashi, S.; Hoshi, F.; Ishikura, T.; Yumura, M.; Ohshima, S. Carbon 2003, 41, 3047-3056.
24. Baerends, E. J. et al. Amsterdam Density Functional; Theoretical Chemistry, Vrije Universiteit: Amsterdam, URL http://www.scm.com.
25. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
26. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
27. Zhang, Y.; Yang, W. Phys. Rev. Lett. 1998, 80, 890.
28. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1998, 80, 891.
29. Hammer, B.; Hansen, L. B.; Norskov, J. K. Phys. Rev. B 1999, 59, 7413-7421.
30. Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1995, 99, 606-611.
31. Schreckenbach, G.; Ziegler, T. Int. J. Quantum Chem. 1996, 60, 753-766.
32. Schreckenbach, G.; Dickson, R. M.; Ruiz-Morales, Y.; Ziegler, T. The calculation of NMR parameters by density-functional theory. In Chemical Applications of Density-Functional Theory, Vol. 629; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, DC, 1996.
33. Schreckenbach, G.; Ziegler, T. Theor. Chem. Acc. 1998, 99, 71-82.
34. Hotel, I. V.; Steger, H.; de Vries, J.; Weisser, B.; Menzel, C.; Kamke, B.; Kamke, W. Phys. Rev. Lett. 1992, 68, 784-787.
35. Yoo, R. K.; Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1992, 96, 911-918.
36. de Vries, J.; Steger, H.; Kamke, B.; Menzel, C.; Weisser, B.; Kamke, W.; Hotel, I. V. Chem. Phys. Lett. 1992, 188, 159-162.
37. Steger, H.; Holzapfel, J.; Hielscher, A.; Kamke, W.; Hertel, I. V. Chem. Phys. Lett. 1995, 234, 455-459.
38. Brink, C.; Andersen, L. H.; Hvelplund, P.; Mathur, D.; Voldstad, J. D. Chem. Phys. Lett. 1995, 233, 52-56.
39. Wang, X. B.; Ding, C.-F.; Wang, L.-S. J. Chem. Phys. 1999, 110, 8217-8220.
40. Casida, M. E. Time-dependent density functional response theory for molecules. In Recent advances in density functional methods, Vol. 1; Chong, D. P., Ed.; World Scientific: Singapore, 1995.
41. Kokalj, A. J. Mol. Graphics Modelling 1999, 17, 176-179 Code available from http://www.xcrysden.org/.
42. Flükiger, P.; Lüthi, H.; Portmann, S.; Weber, J. Molekel 4.0; Swiss Center for Scientific Computing: Manno, Switzerland, 2000.
43. White, C. T.; Robertson, D. H.; Mintmire, J. W. Phys. Rev. B 1993, 47, 5485-5488.
44. Saito, R.; Fujita, M.; Dresselhaus, G.; Dresselhaus, M. S. Phys. Rev. B 1992, 46, 1804-1811.
45. Hamada, N.; Sawada, S.; Oshiyama, A. Phys. Rev. Lett. 1992, 68, 1579-1581.
46. Mintmire, J. W.; Dunlap, B. I.; White, C. T. Phys. Rev. Lett. 1992, 68, 631-634.
47. Blase, X.; Benedict, L. X.; Shirley, E. L.; Louie, S. G. Phys. Rev. Lett. 1994, 72, 1878-1881.
48. Ouyang, M.; Huang, J.-L.; Cheung, C. L.; Lieber, C. M. Science 2001, 292, 702-705.
49. Bulusheva, L. G.; Okotrub, A. V.; Romanov, D. A.; Tomanek, D. J. Phys. Chem. A 1998, 102, 975-981.
50. Dresselhaus, M. S.; Dresselhaus, G.; Saito, R. Phys. Rev. B 1992, 45, 6234-6242.
51. Taylor, R.; Hare, J. P.; Abdul-Sada, A. K.; Kroto, H. W. J. Chem. Soc., Chem. Commun. 1990, 20, 1423-1424.