Why nanotubes grow chiral

Nature Communications

Volumn 5, Issue , 2014, Pages

  Artyukhov, Vasilii I ^a   Penev, Evgeni S ^a   Yakobson, Boris I ^a  

^a Rice University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANOTUBE;

CARBON; EXPERIMENTAL STUDY; REACTION KINETICS; TECHNOLOGICAL CHANGE; THERMODYNAMICS; TOPOLOGY;

ARTICLE; CATALYST; ENERGY TRANSFER; GROWTH; GROWTH RATE; KINETICS; THERMODYNAMICS;

EID: 84915740672     PISSN: None     EISSN: 20411723     Source Type: Journal    
DOI: 10.1038/ncomms5892     Document Type: Article

References (54)

1. Iijima, S. Helical microtubules of graphitic carbon. Nature 354, 56-58 (1991).
2. Dresselhaus, M. S., Dresselhaus, G. & Eklund, P. C. Science of Fullerenes and Carbon Nanotubes: Their Properties and Applications (Academic Press, 1996).
3. Avouris, P., Chen, Z. & Perebeinos, V. Carbon-based electronics. Nat. Nanotech. 2, 605-615 (2007).
4. De Volder, M. F. L., Tawfick, S. H., Baughman, R. H. & Hart, A. J. Carbon Nanotubes: present and future commercial applications. Science 339, 535-539 (2013).
5. Ding, F., Harutyunyan, A. R. & Yakobson, B. I. Dislocation theory of chiralitycontrolled nanotube growth. Proc. Natl Acad. Sci. USA 106, 2506-2509 (2009).
6. Thess, A. et al. Crystalline ropes of metallic carbon nanotubes. Science 273, 483-487 (1996).
7. Fouquet, M. et al. Highly chiral-selective growth of single-walled carbon nanotubes with a simple monometallic Co catalyst. Phys. Rev. B 85, 235411 (2012).
8. 2 catalyst for (9,8) single-walled carbon nanotube growth. ACS Nano 7, 614-626 (2013).
9. He, M. et al. Chiral-selective growth of single-walled carbon nanotubes on lattice-mismatched epitaxial cobalt nanoparticles. Sci. Rep. 3, 1460 (2013).
10. Bachilo, S. M. et al. Structure-Assigned optical spectra of single-walled carbon nanotubes. Science 298, 2361-2366 (2002).
11. Bachilo, S. M. et al. Narrow (n,m)-distribution of single-walled carbon nanotubes grown using a solid supported catalyst. J. Am. Chem. Soc. 125, 11186-11187 (2003).
12. Lolli, G. et al. Tailoring (n,m) structure of single-walled carbon nanotubes by modifying reaction conditions and the nature of the support of CoMo catalysts. J. Phys. Chem. B 110, 2108-2115 (2006).
13. Li, X. et al. Selective synthesis combined with chemical separation of singlewalled carbon nanotubes for chirality selection. J. Am. Chem. Soc. 129, 15770-15771 (2007).
14. Harutyunyan, A. R. et al. Preferential growth of single-walled carbon nanotubes with metallic conductivity. Science 326, 116-120 (2009).
15. Chiang, W.-H. & Sankaran, R. M. Linking catalyst composition to chirality distributions of as-grown single-walled carbon nanotubes by tuning NixFe1-x nanoparticles. Nat. Mater. 8, 882-886 (2009).
16. Liu, B., Ren, W., Li, S., Liu, C. & Cheng, H.-M. High temperature selective growth of single-walled carbon nanotubes with a narrow chirality distribution from a CoPt bimetallic catalyst. Chem. Commun. 48, 2409-2411 (2012).
17. Zheng, M. et al. Structure-based carbon nanotube sorting by sequencedependent DNA assembly. Science 302, 1545-1548 (2003).
18. Tu, X., Manohar, S., Jagota, A. & Zheng, M. DNA sequence motifs for structure-specific recognition and separation of carbon nanotubes. Nature 460, 250-253 (2009).
19. Scott, L. T. et al. A short, rigid, structurally pure carbon nanotube by stepwise chemical synthesis. J. Am. Chem. Soc. 134, 107-110 (2012).
20. Mueller, A. & Amsharov, K. Y. Synthesis of precursors for large-diameter hemispherical buckybowls and precursors for short carbon nanotubes. Eur. J. Org. Chem. 2012, 6155-6164 (2012).
21. Omachi, H., Nakayama, T., Takahashi, E., Segawa, Y. & Itami, K. Initiation of carbon nanotube growth by well-defined carbon nanorings. Nat. Chem. 5, 572-576 (2013).
22. Ogrin, D. et al. Amplification of single-walled carbon nanotubes from designed seeds: separation of nucleation and growth. J. Phys. Chem. C 111, 17804-17806 (2007).
23. Orbaek, A. W., Owens, A. C. & Barron, A. R. Increasing the efficiency of single walled carbon nanotube amplification by Fe-Co catalysts through the optimization of CH4/H2 partial pressures. Nano Lett. 11, 2871-2874 (2011).
24. Liu, J. et al. Chirality-controlled synthesis of single-wall carbon nanotubes using vapour-phase epitaxy. Nat. Commun. 3, 1199 (2012).
25. Elliott, J. A., Shibuta, Y., Amara, H., Bichara, C. & Neyts, E. C. Atomistic modelling of CVD synthesis of carbon nanotubes and graphene. Nanoscale 5, 6662-6676 (2013).
26. Shibuta, Y. & Maruyama, S. Molecular dynamics simulation of generation process of SWNTs. Phys. B Condens. Matter 323, 187-189 (2002).
27. Ding, F., Bolton, K. & Rosén, A. Nucleation and growth of single-walled carbon nanotubes: a molecular dynamics study. J. Phys. Chem. B 108, 17369-17377 (2004).
28. Zhao, J., Martinez-Limia, A. & Balbuena, P. B. Understanding catalysed growth of single-wall carbon nanotubes. Nanotechnology 16, S575 (2005).
29. Ribas, M. A., Ding, F., Balbuena, P. B. & Yakobson, B. I. Nanotube nucleation versus carbon-catalyst adhesion-probed by molecular dynamics simulations. J. Chem. Phys. 131, 224501 (2009).
30. Amara, H., Bichara, C. & Ducastelle, F. Understanding the nucleation mechanisms of carbon nanotubes in catalytic chemical vapor deposition. Phys. Rev. Lett. 100, 056105 (2008).
31. Page, A. J., Ohta, Y., Irle, S. & Morokuma, K. Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods. Acc. Chem. Res. 43, 1375-1385 (2010).
32. Raty, J.-Y., Gygi, F. & Galli, G. Growth of carbon nanotubes on metal nanoparticles: a microscopic mechanism from ab initio molecular dynamics simulations. Phys. Rev. Lett. 95, 096103 (2005).
33. Neyts, E. C., Shibuta, Y., van Duin, A. C. T. & Bogaerts, A. Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations. ACS Nano 4, 6665-6672 (2010).
34. Neyts, E. C., van Duin, A. C. T. & Bogaerts, A. Changing chirality during singlewalled carbon nanotube growth: a reactive molecular dynamics/Monte Carlo study. J. Am. Chem. Soc. 133, 17225-17231 (2011).
35. Penev, E. S., Artyukhov, V. I., Ding, F. & Yakobson, B. I. Unfolding the fullerene: nanotubes, graphene and poly-elemental varieties by simulations. Adv. Mater. 24, 4956-4976 (2012).
36. Yuan, Q., Xu, Z., Yakobson, B. I. & Ding, F. Efficient defect healing in catalytic carbon nanotube growth. Phys. Rev. Lett. 108, 245505 (2012).
37. Penev, E. S., Artyukhov, V. I. & Yakobson, B. I. Extensive energy landscape sampling of nanotube end-caps reveals no chiral-Angle bias for their nucleation. ACS Nano 8, 1899-1906 (2014).
38. Liu, Y., Dobrinsky, A. & Yakobson, B. I. Graphene edge from armchair to zigzag: the origins of nanotube chirality? Phys. Rev. Lett. 105, 235502 (2010).
39. Artyukhov, V. I., Liu, Y. & Yakobson, B. I. Equilibrium at the edge and atomistic mechanisms of graphene growth. Proc. Natl Acad. Sci. USA 109, 15136-15140 (2012).
40. Rao, R., Liptak, D., Cherukuri, T., Yakobson, B. I. & Maruyama, B. In situ evidence for chirality-dependent growth rates of individual carbon nanotubes. Nat. Mater. 11, 213-216 (2012).
41. Kudin, K. N., Scuseria, G. E. & Yakobson, B. I. C2F, BN, and C nanoshell elasticity from ab initio computations. Phys. Rev. B 64, 235406 (2001).
42. Klein, D. J. Graphitic polymer strips with edge states. Chem. Phys. Lett. 217, 261-265 (1994).
43. Brinkmann, G., Fowler, P. W., Manolopoulos, D. E. & Palser, A. H. R. A census of nanotube caps. Chem. Phys. Lett. 315, 335-347 (1999).
44. Reich, S., Li, L. & Robertson, J. Structure and formation energy of carbon nanotube caps. Phys. Rev. B 72, 165423 (2005).
45. Yang, F. et al. Chirality-specific growth of single-walled carbon nanotubes on solid alloy catalysts. Nature 510, 522-524 (2014).
46. Sanchez-Valencia, J. R. et al. Controlled synthesis of single-chirality carbon nanotubes. Nature 512, 61-64 (2014).
47. Van Duin, A. C. T., Dasgupta, S., Lorant, F. & Goddard, W. A. ReaxFF: a reactive force field for hydrocarbons. J. Phys. Chem. A 105, 9396-9409 (2001).
48. Mueller, J. E., van Duin, A. C. T. & Goddard, W. A. Development and validation of ReaxFF reactive force field for hydrocarbon chemistry catalyzed by nickel. J. Phys. Chem. C 114, 4939-4949 (2010).
49. Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117, 1-19 (1995).
50. Aktulga, H. M., Fogarty, J. C., Pandit, S. A. & Grama, A. Y. Parallel reactive molecular dynamics: numerical methods and algorithmic techniques. Parallel Comput. 38, 245-259 (2012).
51. Pigos, E. et al. Carbon nanotube nucleation driven by catalyst morphology dynamics. ACS Nano 5, 10096-10101 (2011).
52. Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter 21, 395502 (2009).
53. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892-7895 (1990).
54. Kim, K. et al. Ripping graphene: preferred directions. Nano Lett. 12, 293-297 (2011).