Ab Initio Simulations of the Nucleation of Single-Walled Carbon Nanotubes

Article Preview

Abstract:

We investigated the nucleation of SWNTs and the role of metallic catalyst using firstprinciples calculations. To avoid dangling bonds a closed cap forms on a metal surface. 6 pentagonal rings are introduced into the cap, which reduces the strain energy. A unique tube chirality then grows from the cap, which is controlled by the metal lattice at the nucleation stage. We found that chirality of nanotubes affects the bond energies, including dangling bonds, carbon-carbon bonds & carbonmetal bonds.

You might also be interested in these eBooks

Info:

Periodical:

Solid State Phenomena (Volumes 121-123)

Pages:

1037-1040

Citation:

Online since:

March 2007

Export:

Price:

Permissions CCC:

Permissions PLS:

Сopyright:

© 2007 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

[1] C. Journet et al., Nature 388, 756 (1997).

Google Scholar

[2] S. Iijima and T. Ichihashi, Nature (London) 363, 603 (1993).

Google Scholar

[3] A. Thess et al., Science 273, 483 (1996).

Google Scholar

[4] J. Kong, A. M. Cassell and H. Dai, Chem. Phys. Lett. 292, 567 (1998).

Google Scholar

[5] A. M. Cassell, J. A. Raymakers, J. Kong, H. Dai, J. Phys. Chem. B 103, 6484 (1999).

Google Scholar

[6] H. M. Cheng, F. Li, G. Su, H. Y. Pan, L. L. He, X. sun and M. S. Dresselhaus, Appl. Phys. Lett. 72, 3282 (1998).

Google Scholar

[7] H. Kataura, A. Kimura, Y. Ohtsuka, S. Suzuki, Y. Maniwa, T. Hanyu, Y. Achiba, Jpn. J. Appl. Phys. 37, L616 (1998).

Google Scholar

[8] Y. Saito, Y. Tani, N. Miyagawa, K. Mitsushima, A. Kasuya and Y. Nishina, Chem. Phys. Lett. 294, 593 (1998).

Google Scholar

[9] M. Yudasaka, Y. Kasuya, F. Kokai, K. Takahashi, M. Takizawa, S. Bandow, S. Iijima, Appl. Phys. A 74, 377 (2002).

Google Scholar

[10] Y. H. Lee, S. G. Kim and D. Tománek, Physc. Rev. Lett. 78, 2393 (1997).

Google Scholar

[11] X. Fan, R. Buczko, A. A. Puretzky, D. B. Geohegan, J. Howe, S. Pantelides and S. J. Pennycook, Phys. Rev. Lett. 90, 145501 (2003).

DOI: 10.1103/physrevlett.90.145501

Google Scholar

[12] J. Gavillet, A. Loiseau, C. Journet, F. Willaime, F. Ducastelle and J. C. Charlier, Phys. Rev. Lett. 87, 275504 (2001).

DOI: 10.1103/physrevlett.87.275504

Google Scholar

[13] Y. Saito, M. Okuda, N. Fujimoto, T. Yoshikawa, M. Tomita and T. Hayashi, Jpn. J. Appl. Phys. 33, 526 (1994).

Google Scholar

[14] H. Kataura, Y. Kumazawa, Y. Maniwa, Y. Ohtsuka, R. Sen, S. Suzuki and Y. Achiba, Carbon 38, 1691 (2000).

DOI: 10.1016/s0008-6223(00)00090-7

Google Scholar

[15] A. Loiseau, J. Gavillet, F. Ducastelle, J. Thibault, O. Stephan, P. Bernier and S. Thair, Physique 4, 975 (2003).

DOI: 10.1016/j.crhy.2003.10.022

Google Scholar

[16] Y. Shibuta and S. Maruyama, Chem. Phys. Lett. 382, 381 (2003).

Google Scholar

[17] J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys: Condens. Matter 14, 2745 (2002).

DOI: 10.1088/0953-8984/14/11/302

Google Scholar

[18] N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).

Google Scholar

[19] J. Junquera, O. Paz, D. Sánchez-Portal, and E. Artacho, Phys. Rev. B 64, 235111 (2001).

Google Scholar

[20] J. P. Perdew, K. Burke and M. Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996).

Google Scholar