Formation of fullerene molecules from carbon nanotubes: A quantum chemical molecular dynamics study

Nano Letters

Volumn 3, Issue 4, 2003, Pages 465-470

  Irle, Stephan ^a   Zheng, Guishan ^a   Elstner, Marcus ^b,c   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

^b UNIVERSITY OF PADERBORN   (Germany)

^c GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; FULLERENE DERIVATIVE;

ARTICLE; BINDING AFFINITY; CONJUGATION; DENSITY; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; NANOPARTICLE; QUANTUM CHEMISTRY;

EID: 0141521705     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl034023y     Document Type: Article

References (32)

1. Krätschmer, W.; Lamb, L. D.; Fostiropoulos, K.; Huffman, D. R. Nature 1990, 347, 354-358.
2. Gerhardt, P.; Löffler, S.; Homann, K.-H. Chem. Phys. Lett. 1987, 137, 306-310.
3. Howard, J. B.; McKinnon, J. T.; Makarovsky, Y.; Lafleur, A. L.; Johnson, M. E. Nature 1991, 352, 139-141.
4. Haufler, R. E.; Chai, Y.; Chibante, L. P. F.; Conceicao, J.; Jin, C.; Wang, L.-S.; Maruyama, S.; Smalley, R. E. Mater. Res. Soc. Symp. Proc. 1991, 206, 627-637.
5. Heath, J. R. ACS Symp. Ser. 1991, 481, 1-23.
6. Wakabayashi, T.; Shiromaru, H.; Kikuchi, K.; Achiba, Y. Chem. Phys. Lett. 1993, 201, 470-474.
7. Helden, G. Nature 1993, 363, 60-63.
8. Hunter, X. Science 1993, 260, 784-786.
9. Strout, D. L.; Scuseria, G. E. J. Phys. Chem. 1996, 100, 6492-6498.
10. Bates, K. R.; Scuseria, G. E. J. Phys. Chem. A 1997, 101, 3038-3042.
11. Jones, R. O. J. Chem. Phys. 1999, 110, 5189-5200.
12. Portmann, S.; Galbraith, J. M.; Schaefer, H. F.; Scuseria, G. E.; Lüthi, H. P. Chem. Phys. Lett. 1999, 301, 98-104.
13. Mishra, R. K.; Lin, Y.-T.; Lee, S.-L. J. Chem. Phys. 2000, 112, 6355-6364.
14. Hua, X.; Cagin, T.; Che, J.; Goddard, W. A., III. Nanotechnology 2000, 11, 85-88.
15. Schweigert, V. A.; Alexandrov, A. L.; Morokov, Y. N.; Bedanov, V. M. Chem. Phys. Lett. 1995, 235, 221-229.
16. Chelikowsky, J. R. Phys. Rev. B 1992, 45, 12062-12070.
17. Yamaguchi, Y.; Maruyama, S. Chem. Phys. Lett. 1998, 286, 336-342.
18. Maruyama, S.; Yamaguchi, Y. Chem. Phys. Lett. 1998, 286, 343-349.
19. Brenner, D. W. Phys. Rev. B 1990, 42, 9458-9471.
20. Charlier, J.-C.; De Vita, A.; Blase, X.; Car, R. Science 1997, 275, 646-649.
21. Porezag, D.; Frauenheim, T.; Köhler, T.; Seifert, G.; Kaschner, R. Phys. Rev. B 1995, 51, 12947-12957.
22. Seifert, G.; Porezag, D.; Frauenheim, T. Int. J. Quantum Chem. 1996, 58, 185-192.
23. Fowler, P. W.; Heine, T.; Mitchell, D.; Orlandi, G.; Schmidt, R.; Seifert, G.; Zerbetto, F. J. Phys. Chem. 1996, 100, 6984-6991.
24. Fowler, P. W.; Heine, T.; Mitchell, D.; Orlandi, G.; Schmidt, R.; Seifert, G.; Zerbetto, F. J. Chem. Soc., Faraday Trans. 1996, 92, 2203-2210.
25. Jungnickel, G.; Porezag, D.; Köhler, T.; Frauenheim, T.; Pedersen, M. R. In Fullerenes and Fullerene Nanostructures; Kuzmany, H., Ed.; World Scientific: Singapore: Kirchberg, Austria, 1996; pp 305-318.
26. Domene, M. C.; Fowler, P. W.; Mitchell, D.; Seifert, G.; Zerbetto, F. J. Phys. Chem. A 1997, 101, 8339-8344.
27. Fowler, P. W.; Heine, T.; Rogers, K. M.; Sandall, J. P. B.; Seifert, G.; Zerbetto, F. Chem. Phys. Lett. 1999, 300, 369-378.
28. Martins, J. L.; Reuse, F. A. Condens. Matter Theor. 1998, 13, 355-362.
29. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
30. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209-220.
31. Zheng, G.; Elstner, M.; Irle, S.; Morokuma, K., to be published.
32. Stone, A. J.; Wales, D. J. Chem. Phys. Lett. 1986, 128, 501-503.