Theoretical study of structure and Raman spectra for models of carbon nanotubes in their pristine and oxidized forms

Journal of Physical Chemistry A

Volumn 106, Issue 49, 2002, Pages 11973-11980

  Irle, Stephan ^a   Mews, Alf ^b   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC FORCE MICROSCOPY; CARBON NANOTUBES; CHARGE TRANSFER; ELECTRONIC STRUCTURE; FOURIER TRANSFORM INFRARED SPECTROSCOPY; OXIDATION; RAMAN SPECTROSCOPY;

GEOMETRICAL PARAMETERS;

MOLECULAR DYNAMICS;

EID: 0037069818     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026582j     Document Type: Article

References (30)

1. Iijima, S.; Ichihashi, T. Nature 1993, 363, 603.
2. Bethune, D.S.; Kiang, C.H.; deVries, M.S.; Goreman, G.; Savoy, R.; Vazquez, J.; Beyers, R. Nature 1993, 363, 605.
3. Dalton, A.B.; Stephan, C.; Coleman, J.N.; McCarthy, B.; Ajayan, P.M.; Lefrant, S.; Bernier, P.; Blau, W.; Byme, H.J. J. Phys. Chem. B 2000, 104, 10012.
4. Dresselhaus, M.S.; Dresselhaus, G.; Eklund, P.C. Science of Fullerenes and Carbon Nanotubes; Academic Press: New York, 1996.
5. Saito, R.; Dresselhaus, S.; Dresselhaus, M.S. Physical Properties of Carbon Nanotubes; Imperial College Press: London, 1998.
6. Collins, P.G.; Bradley, K.; Ishigami, M.; Zettl, A. Science 2000, 287, 1801.
7. Kong, J.; Franklin, N.R.; Zhou, C.; Chapline, M.G.; Peng, S.; Cho, K.; Dai, H. Science 2000, 287, 622.
8. Yu, Z.; Brus, L.E. J. Phys. Chem. A 2000, 104, 10995.
9. Jhi, S.-H.; Louie, S.G.; Cohen, M.L. Phys. Rev. Lett. 2000, 85, 1710.
10. Rao, A.M.; Richter, E.; Bandow, S.; Chase, B.; Eklund, P.C.; Williams, K.A.; Fang, S.; Subbaswamy, K.R.; Menon, M.; Thess, A.; Smalley, R.E.; Dresselhaus, G.; Dresselhaus, M.S. Science 1997, 275, 187.
11. Kasuya, A.; Sugano, M.; Maeda, T.; Saito, Y.; Tohji, K.; Takahashi, H.; Sasaki, Y.; Fukushima, M.; Nishina, Y.; Horie, C. Phys. Rev. B 1998, 57, 4999.
12. Mews, A.; Koberling, F.; Basche, T.; Phillip, G.; Duesberg, G.S.; Roth, S.; Burghard, M. Adv. Mater. 2000, 12, 1210.
13. Mews, A.; Jiang, C.; Schuessler, T.; Phillipp, G.; Fan, Y.; Burkhard, M. Isr. J. Chem. 2001, 41, 15-22.
14. Jorio, A.; Saito, R.; Hafner, J.H.; Lieber, C.M.; Hunter, M.; McClure, T.; Dresselhaus, G.; Dresselhaus, M.S. Phys. Rev. Lett. 2001, 86, 1118.
15. Richter, E.; Subbaswamy, K.R. Phys. Rev. Lett. 1997, 79, 2738-2741.
16. Saito, R.; Takeya, T.; Kimura, T.; Dresselhaus, G.; Dresselhaus, M.S. Phys. Rev. B 1998, 57, 4145.
17. Alder, R.W.; Sessions, R.B. J. Chem. Soc., Perkin Trans. 2 1985, 1985, 1849-1854.
18. Godt, A.; Enkelmann, V.; Schlüter, A.-D. Angew. Chem., Int. Ed. Engl. 1989, 28, 1680-1682.
19. Ashton, P.R.; Isaacs, N.S.; Kohnke, F.H.; Slawin, A.M.Z.; Spencer, C.M.; Stoddart, J.F.; Williams, D. J. Angew. Chem., Int. Ed. Engl. 1988, 28, 966-969.
20. Stoddart, J.F. Nature 1998, 332, 10.
21. Kintzel, O.; Luge, P.; Weber, M.; Schluter, A. J. Org. Chem. 1998, 99, 3001.
22. Türker, L. J. Mol. Struct. (THEOCHEM) 2000, 531, 333.
23. Houk, K.N.; Lee, P.S.; Nendel, M. J. Org. Chem. 2001, 66, 5517-5521.
24. Dapprich, S.; Komaromi, I.; Byun, K.S.; Morokuma, K.; Frisch, M.J. J. Mol. Struct. (THEOCHEM) 1999, 461-462, 1.
25. Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
26. Becke, A.D. Phys. Rev. 1988, A, 3098.
27. Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. 1988, B 37, 785.
28. Hariharan, P.C.; Pople, J.A. Theor. Chim. Acta 1973, 28, 213.
29. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
30. Stewed, J.J.P. MOPAC2002; Fujitsu Limited: Tokyo, Japan, 1999, 2001.