Density functional theory and tight binding-based dynamical studies of carbon metal systems of relevance to carbon nanotube growth

Nano Research

Volumn 2, Issue 10, 2009, Pages 774-782

  Bolton, Kim ^a   Börjesson, Anders ^a,b   Zhu, Wuming ^b   Amara, Hakim ^c   Bichara, Christophe ^d  

^a UNIVERSITY OF BORÅS   (Sweden)

^b UNIVERSITY OF GOTHENBURG   (Sweden)

^c Centre National de la Recherche Scientifique   (France)

^d AIX MARSEILLE UNIVERSITÉ   (France)

Author keywords

Carbon nanotube growth; Direct dynamics; Metal alloy clusters; Monte Carlo; Tight binding

Indexed keywords

EID: 70350578481     PISSN: 19980124     EISSN: 19980000     Source Type: Journal    
DOI: 10.1007/s12274-009-9064-1     Document Type: Article

References (20)

1. Reich, S.; Thomsen, C.; Maultzch, J. Carbon Nanotubes: Basic Concepts and Physical Properties; Wiley-VCH: Weinheim, 2004.
2. Dresselhaus, G.; Avouris, P. Carbon Nanotubes: Synthesis, Structure, Properties and Applications; Springer: Berlin, 2001.
3. Bachilo, S. M.; Balzano, L.; Herrera, J. E.; Pompeo, F.; Resasco, D. E.; Weisman, R. B. Narrow (n, m)-distribution of single-walled carbon nanotubes grown using a solid supported catalyst. J. Am. Chem. Soc.2003, 125, 11186-11187.
4. Wang, Y. H.; Kim, M. J.; Shan, H.; Kittrell, C.; Fan, H.; Ericson, L.; Hwang, W. -F.; Arepalli, S.; Hauge, R. H.; Smalley, R. E. Continued growth of single-walled carbon nanotubes. Nano Lett.2005, 5, 997-1002.
5. Abild-Pedersen, F.; Nørskov, J. K.; Rostrup-Nielsen, J. R.; Sehested J.; Helveg, S. Mechanisms for catalytic carbon nanofiber growth studied by ab initio density functional theory calculations. Phys. Rev. B2006, 73, 115419.
6. Ding, F.; Larsson, P.; Larsson, J. A.; Ahuja, R.; Duan, H.; Rosén, A.; Bolton, K. The importance of strong carbonmetal adhesion for catalytic nucleation of single-walled carbon nanotubes. Nano Lett.2008, 8, 463-468.
7. Shibuta, Y.; Maruyama, S. Molecular dynamics simulation of generation process of SWNTs. Physica B2002, 323, 187-189.
8. Ding, F.; Bolton, K.; Rosén, A. Nucleation and growth of single-walled carbon nanotubes: A molecular dynamics study. J. Phys. Chem. B.2004, 108, 17369-17377.
9. 2 feedstock molecules: A quantum chemical molecular dynamics study. J. Nanosci. Nanotechnol.2006, 6, 1259-1270.
10. Gavillet, J.; Loiseau, A.; Journet, C.; Willaime, F.; Ducastelle, F.; Charlier, J. -C. Root-growth mechanism for single-wall carbon nanotubes. Phys. Rev. Lett.2001, 87, 275504.
11. 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.2005, 95, 96103.
12. Amara, H.; Roussel, J. -M.; Bichara, C.; Gaspard, J. -P.; Ducastelle, F. Tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni C system. Phys. Rev. B2009, 79, 014109.
13. Amara, H.; Bichara, C.; Ducastelle, F. Understanding the nucleation mechanisms of carbon nanotubes in catalytic chemical vapour deposition. Phys. Rev. Lett.2008, 100, 056105.
14. Börjesson, A.; Zhu, W.; Amara, H.; Bichara, C.; Bolton, K. Computational studies of metal carbon nanotube interfaces for regrowth and electronic transport. Nano Letters, 2009, 9, 1117-1120.
15. Frenkel, D.; Smit, B. Understanding Molecular Simulation; Oxford University Press: Oxford, 1997.
16. Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. J. Phys. Rev. B1996, 54, 11169-11186.
17. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Atoms, molecules, solids and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B1992, 46, 6671-6687.
18. Perdew, J. P.; Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B1981, 23, 5048-5079.
19. Ceperley, D. M.; Alder, B. J. Ground state of the electron gas by a stochastic method. Phys. Rev. Lett.1980, 45, 566-569.
20. Schebarchov, D.; Hendy, S. C. Capillary absorption of metal nanodroplets by single-wall carbon nanotubes. Nano Lett.2008, 8, 2253-2257.