Microscopic growth mechanisms for carbon nanotubes

Science

Volumn 275, Issue 5300, 1997, Pages 646-649

  Charlier, Jean Christophe ^a,b   De Vita, Alessandro ^a   Blase, Xavier ^a,c   Car, Roberto ^a  

^a INSTITUT ROMAND DE RECHERCHE NUMÉRIQUE EN PHYSIQUE DES MATÉRIAUX IRRMA   (Switzerland)

^b UNIVERSITÉ CATHOLIQUE DE LOUVAIN   (Belgium)

^c UNIVERSITÉ LYON 1   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; DYNAMICS; ELECTRIC FIELD; MICROSCOPE IMAGE; PRIORITY JOURNAL; SIMULATION;

EID: 0031053322     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.275.5300.647     Document Type: Article

References (39)

1. S. Iijima, Nature 354, 56 (1991).
2. T. W. Ebbesen and P. M. Ajayan, ibid. 358, 220 (1992).
3. T. W. Ebbesen, Phys. Today 49, 26 (1996).
4. M. M. J. Treacy, T. W. Ebbesen, J. M. Gibson, Nature 381, 678 (1996).
5. W. A. de Heer, A. Châtelain, D. Ugarte, Science 270, 1179 (1995).
6. R. F. Service, ibid. 271, 1232 (1996); R. Saito, G. Dresselhaus, M. S. Dresselhaus, Phys. Rev. B 53, 2044 (1996); J.-C. Charlier, T. W. Ebbesen, Ph. Lambin, ibid., p. 11108; L. Chico et al., Phys. Rev. Lett. 76, 971 (1996).
7. R. F. Service, ibid. 271, 1232 (1996); R. Saito, G. Dresselhaus, M. S. Dresselhaus, Phys. Rev. B 53, 2044 (1996); J.-C. Charlier, T. W. Ebbesen, Ph. Lambin, ibid., p. 11108; L. Chico et al., Phys. Rev. Lett. 76, 971 (1996).
8. R. F. Service, ibid. 271, 1232 (1996); R. Saito, G. Dresselhaus, M. S. Dresselhaus, Phys. Rev. B 53, 2044 (1996); J.-C. Charlier, T. W. Ebbesen, Ph. Lambin, ibid., p. 11108; L. Chico et al., Phys. Rev. Lett. 76, 971 (1996).
9. R. F. Service, ibid. 271, 1232 (1996); R. Saito, G. Dresselhaus, M. S. Dresselhaus, Phys. Rev. B 53, 2044 (1996); J.-C. Charlier, T. W. Ebbesen, Ph. Lambin, ibid., p. 11108; L. Chico et al., Phys. Rev. Lett. 76, 971 (1996).
10. S. Iijima and T. Ichihashi, Nature 363, 603 (1993); D. S. Bethune et al., ibid., p. 605.
11. S. Iijima and T. Ichihashi, Nature 363, 603 (1993); D. S. Bethune et al., ibid., p. 605.
12. S. Iijima, T. Ichihashi, Y. Ando, ibid. 356, 776 (1992).
13. S. Iijima, Mater. Sci. Eng. B 19, 172 (1993).
14. M. Endo and H. W. Kroto, J. Phys. Chem. 96, 6941 (1992); R. Saito, G. Dresselhaus, M. S. Dresselhaus, Chem. Phys. Lett. 195, 537 (1992).
15. M. Endo and H. W. Kroto, J. Phys. Chem. 96, 6941 (1992); R. Saito, G. Dresselhaus, M. S. Dresselhaus, Chem. Phys. Lett. 195, 537 (1992).
16. S. Iijima, P. M. Ajayan, T. Ichihashi, Phys. Rev. Lett. 69, 3100 (1992).
17. C.-H. Kiang and W. A. Goddard III, ibid. 76, 2515 (1996); A. Thess et al., Science 273, 483 (1996).
18. C.-H. Kiang and W. A. Goddard III, ibid. 76, 2515 (1996); A. Thess et al., Science 273, 483 (1996).
19. R. E. Smalley, Mater. Sci. Eng. B 19, 1 (1993).
20. A. Maiti, C. J. Brabec, C. M. Roland, J. Bernholc. Phys. Rev. Lett. 73, 2468 (1994); L. Lou, P. Nordlander, R. E. Smalley, Phys. Rev. B 52, 1429 (1995).
21. A. Maiti, C. J. Brabec, C. M. Roland, J. Bernholc. Phys. Rev. Lett. 73, 2468 (1994); L. Lou, P. Nordlander, R. E. Smalley, Phys. Rev. B 52, 1429 (1995).
22. X. F. Zhang et al., J. Crystal Growth 130, 368 (1993).
23. Y. Saito et al., Chem. Phys. Lett. 204, 277 (1993).
24. E. G. Gamaly and T. W. Ebbesen, Phys. Rev. B 52, 2083 (1995).
25. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
26. By keeping the electrons in the ground state, we neglect the thermal broadening of the energy distribution of the occupied electron states. However, even at ∼3000 K, this broadening is small compared to the occupied band width and is not expected to significantly affect the results of the simulations.
27. 60, 1.40 Å and 1.47 Å, agree with the experimental results to within 1%.
28. 60, 1.40 Å and 1.47 Å, agree with the experimental results to within 1%.
29. We adopted the notation of N. Hamada, S.-I. Sawada, and A. Oshiyama [Phys. Rev. Lett. 68, 1579 (1992)]. All nanotubes were initially relaxed to their open end equilibrium geometries before being gradually heated to temperatures of ∼3000 to 3500 K by means of a Nosé thermostat (28). Typical rates for temperature variation were between 250 and 1500 K/ps. We performed the simulations on a massively parallel computer (29), using a time step of 0.7 fs, for a total time of ∼30 ps.
30. B. R. Eggen et al., Science 272, 87 (1996).
31. T. Guo et al., J. Phys. Chem. 99, 10694 (1995).
32. X. Blase, L. X. Benedict, E. L. Shirley, S. G. Louie, Phys. Rev. Lett. 72, 1878 (1994); J.-C. Charlier, Ph. Lambin, T. W. Ebbesen, Phys. Rev. B 54, R8377 (1996).
33. X. Blase, L. X. Benedict, E. L. Shirley, S. G. Louie, Phys. Rev. Lett. 72, 1878 (1994); J.-C. Charlier, Ph. Lambin, T. W. Ebbesen, Phys. Rev. B 54, R8377 (1996).
34. The molecular axis was initially orthogonal to the nanotube axis and oriented along a line not including the latter.
35. R. S. Wagner and W. C. Ellis, Appl. Phys. Lett. 4, 89 (1964).
36. S. Seraphin, D. Zhou, J. Jiao, Microscop. Acta 3, 64 (1994).
37. S. Nosé, Prog. Theor. Phys. Suppl. 103, 1 (1991).
38. A. De Vita, A. Canning, R. Car, EPFL Supercomput. J. 6, 22 (1994).
39. Supported in part through the Parallel Application Technology Program between the École Polytechnique Fédérale de Lausanne (EPFL) and Cray Research, and by the Swiss NSF (grant 20-39528.93). J.-C.C. was supported by the National Fund for Scientific Research of Belgium and by a Human Capital and Mobility Grant of the European Union. X.B. was funded in part by the Communauté de Travail des Alpes Occidentales (CO-TRAO). We are grateful to M. Teschner for providing the graphics tools used in the work and to A. Canning for his contribution to the development of the parallel code.