A multiscale approach for modeling the early stage growth of single and multiwall carbon nanotubes produced by a metal-catalyzed synthesis process

Journal of Chemical Physics

Volumn 130, Issue 3, 2009, Pages

  Elliott, James A ^a   Hamm, Marc ^a,c   Shibuta, Yasushi ^b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF TOKYO   (Japan)

^c HENKEL KGAA   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CATALYSTS; DEPOSITION RATES; DYNAMICS; GROWTH (MATERIALS); MOLECULAR DYNAMICS; MULTIWALLED CARBON NANOTUBES (MWCN); NANOCOMPOSITES; NANOTUBES; PARTICLE SIZE; SHEET METAL; SYNTHESIS (CHEMICAL); TWO DIMENSIONAL;

AB INITIO CALCULATIONS; BOND STRETCHING; CARBON DEPOSITION; CATALYST PARTICLES; CHEMICAL VAPOR DEPOSITION PROCESSES; COLLAPSE TRANSITIONS; GRAPHENE SHEETS; GROWTH MECHANISMS; INTERACTION ENERGIES; MESO SCALE SIMULATIONS; MESOSCALE MODEL (MM5); METAL CATALYSTS; MODEL PARAMETERS; MOLECULAR-DYNAMICS (MD) SIMULATIONS; MULTI SCALE APPROACHES; MULTI WALL CARBON NANOTUBES (MWNTS); SINGLE WALL; SURFACE CURVATURES; SURFACE INTERACTIONS; SYNTHESIS PROCESS; TUBE LENGTH;

CARBON NANOTUBES;

EID: 58749101347     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3058595     Document Type: Article

References (45)

1. S. Iijima, Nature (London) 0028-0836 10.1038/354056a0 354, 56 (1991).
2. S. Iijima and T. Ichihashi, Nature (London) 0028-0836 10.1038/363603a0 363, 603 (1993).
3. T. Hiraoka, T. Kawakubo, J. Kimura, R. Taniguchi, A. Okamoto, T. Okazaki, T. Sugai, Y. Ozeki, M. Yoshikawa, and H. Shinohara, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2003.10.123 382, 679 (2003).
4. E. Flahaut, Ch. Laurent, and A. Peigney, Carbon 43, 375 (2005). 0008-6223
5. Carbon Nanotubes, Synthesis, Structure, Properties, and Applications, edited by, M. S. Dresselhaus, G. Dresselhaus, and, Ph. Avouris, (Springer, Berlin, 2001).
6. A. -C. Dupuis, Prog. Mater. Sci. 0079-6425 10.1016/j.pmatsci.2005.04.003 50, 929 (2005).
7. A. Thess, R. Lee, P. Nikolaev, H. Dai, P. Petit, J. Robert, C. Xu, Y. H. Lee, S. G. Kim, A. G. Rinzler, D. T. Colbert, G. E. Scuseria, D. Tománek, J. E. Fischer, and R. E. Smalley, Science 0036-8075 10.1126/science.273.5274. 483 273, 483 (1996).
8. M. Yudasaka, R. Yamada, N. Sensui, T. Wilkins, T. Ichihashi, and S. Iijima, J. Phys. Chem. B 1089-5647 10.1021/jp9908451 103, 6224 (1999).
9. Y. Murakami, S. Chiashi, T. Muyauchi, M. Hu, M. Ogura, T. Okubo, and S. Maruyama, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2003.12.095 385, 298 (2004).
10. K. Hata, D. Futaba, K. Mizuno, M. Yumura, and S. Iijima, Science 0036-8075 10.1126/science.1104962 306, 1362 (2004).
11. H. Dai, A. G. Rinzler, P. Nikolaev, A. Thess, D. T. Colbert, and R. E. Smalley, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00862-7 260, 471 (1996).
12. Y. Zhang, Y. Li, W. Kim, D. Wang, and H. Dai, Appl. Phys. A: Mater. Sci. Process. 0947-8396 10.1007/s003390201274 74, 325 (2002).
13. J. Gavillet, A. Loiseau, C. Journet, F. Willaime, F. Ducastelle, and J. -C. Charlier, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.87.275504 87, 275504 (2001).
14. Y. Shibuta and S. Maruyama, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2003.10.080 382, 381 (2003).
15. F. Ding, A. Rosen, and K. Bolton, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2004.06.056 393, 309 (2004).
16. J. -Y. Raty, F. Gygi, and F. Galli, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.95.096103 95, 096103 (2005).
17. G. Zheng, S. Irle, and K. Morokuma, J. Nanosci. Nanotechnol. 6, 1259 (2006). 1533-4880
18. M. Vaezzadeh, E. Noreuzifar, S. F. Atashzar, M. Vaezzadeh, and M. Ahmadi, Chem. Phys. Lett. 419, 154 (2006). 0009-2614
19. R. Brukh and S. Mitra, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2006. 04.028 424, 126 (2006).
20. S. Iijima, P. M. Ajayan, and T. Ichihashi, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.69.3100 69, 3100 (1992).
21. T. Guo, P. Nikolaev, A. G. Rinzler, D. Tomanek, D. T. Colbert, and R. E. Smalley, J. Phys. Chem. 0022-3654 10.1021/j100027a002 99, 10694 (1995).
22. B. W. Smith and D. E. Luzzi, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(00)00307-9 321, 169 (2000).
23. S. Bandow, M. Takizawa, K. Hirahara, M. Yudasaka, and S. Iijima, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)00192-0 337, 48 (2001).
24. Y. Shibuta and S. Maruyama, Physica B 0921-4526 10.1016/S0921-4526(02) 00896-7 323, 187 (2002).
25. Y. Yamaguchi and S. Maruyama, Eur. Phys. J. D 9, 385 (1999). 1434-6060
26. Y. Shibuta and S. Maruyama, Comput. Mater. Sci. 0927-0256 10.1016/j.commatsci.2006.10.007 39, 842 (2007).
27. A. R. Harutyunyan, T. Tokune, and E. Mora, Appl. Phys. Lett. 0003-6951 10.1063/1.1896089 86, 153113 (2005).
28. A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, Phys. Rev. B 0163-1829 10.1103/PhysRevB.75.205426 75, 205426 (2007).
29. A. R. Harutyunyan, B. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett. 100.195502 100, 195502 (2008).
30. H. Amara, C. Bichara, and F. Ducastelle, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.100.056105 100, 056105 (2008).
31. R. F. Wood, S. Pannala, J. C. Wells, A. A. Puretzky, and D. B. Geohegan, Phys. Rev. B 0163-1829 10.1103/PhysRevB.75.235446 75, 235446 (2007).
32. See EPAPS Document No. E-JCPSA6-129-801848 for figures illustrating mesoscale model. For more information on EPAPS, see http://www.aip.org/pubservs/ epaps.html.
33. D. W. Brenner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.42.9458 42, 9458 (1990).
34. Y. Shibuta and J. A. Elliott, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2006.06.014 427, 365 (2006).
35. L. Zhang, Y. Tan, and D. E. Resasco, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2006.02.063 422, 198 (2006).
36. A. Pantano, M. C. Boyce, and D. M. Parks, ASME J. Eng. Mater. Technol. 0094-4289 10.1115/1.1752926 126, 279 (2004).
37. Y. Shibuta and S. Maruyama, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2007.02.019 437, 218 (2007).
38. D. Takagi, H. Hibino, S. Suzuki, Y. Kobayashi, and Y. Homma, Nano Lett. 1530-6984 10.1021/nl0708011 7, 2272 (2007).
39. K. Kakehi, S. Noda, S. Maruyama, and Y. Yamaguchi, Jpn. J. Appl. Phys., Part 1 0021-4922 10.1143/JJAP.47.1961 47, 1961 (2008).
40. L. Guan, K. Suenaga, and S. Iijima, Nano Lett. 1530-6984 10.1021/nl072396j 8, 459 (2008).
41. D. Takagi, Y. Kobayashi, H. Hibino, S. Suzuki, and Y. Homma, Nano Lett. 8, 832 (2008). 1530-6984
42. J. A. Elliott, J. K. W. Sandler, A. H. Windle, R. J. Young, and M. S. P. Shaffer, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.92.095501 92, 095501 (2004).
43. M. Motta, A. Moisala, I. A. Kinloch, and A. H. Windle, Adv. Mater. (Weinheim, Ger.) 0935-9648 10.1002/adma.200700516 19, 3721 (2007).
44. Y. Shibuta and S. Maruyama, Heat Transfer Asian Res. 35, 254 (2006). 0935-9648
45. J. -P. Hansen and I. R. McDonald, Theory of Simple Liquids, 2nd ed. (Academic, San Diego, 1986).