Study on empirical potential energy function of molecular dynamics simulations for carbon nanotubes

Hsi-An Chiao Tung Ta Hsueh/Journal of Xi'an Jiaotong University

Volumn 39, Issue 2, 2005, Pages 200-204

  Bao, Wenxing ^a   Zhu, Changchun ^a   Cui, Wanzhao ^a  

^a XI'AN JIAOTONG UNIVERSITY   (China)

Author keywords

Carbon nanotube; Lennard Jones potential; Molecular dynamics; Reactive empirical bond order potential

Indexed keywords

BOND STRENGTH (CHEMICAL); COMPUTER SIMULATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; POTENTIAL ENERGY;

LENNARD-JONES POTENTIAL; REACTIVE EMPIRICAL BOND ORDER POTENTIAL; YOUNG MODULUS;

CARBON NANOTUBES;

EID: 15744403754     PISSN: 0253987X     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (11)

1. Brenner D W. Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films [J]. Phys Rev: B, 1990, 42(15): 9458-9471.
2. Cornwall C F, Wille L T. Elastic properties of single-walled carbon nanotubes in compression [J]. Solid State Commun, 1997, 101(8): 555-558.
3. Huhtala M, Kuronen A, Kaski K. Carbon nano tube structures: molecular dynamics simulation at realistic limit[J]. Comput Phys Commun, 2002, 146(1): 30-37.
4. Brenner D W, Shenderoval O A, Harrison J A, et al. A second-generation reactive empirical bond order (RE-BO) potential energy expression for hydrocarbons [J]. J Phys-Condens Mat, 2002, 14(4): 783-802.
5. Hertel T, Walkup R E, Avouris P. Deformation of carbon nanotubes by surface van der Waals forces [J]. Phys Rev: B, 1998, 58(20): 13870-13873.
6. Tersoff J, Ruoff R S. Structural properties of a carbon-nanotube crystal [J]. Phys Rev Lett, 1994, 73(5): 676-679.
7. Girifalco L A, Hodak M, Lee R S. Carbon nanotubes, buckyballs, ropes, and a universal graphitic potential [J]. Phys Rev: B, 2000, 62(19): 13104-13110.
8. Berber S, Kwon Y K, Tomanek D. Electronic and structural properties of carbon nanohorns [J]. Phys Rev: B, 2000, 62(4): R2291-R2294.
9. Yin M T, Cohen M L. Structural theory of graphite and graphitic silicon [J]. Phys Rev: B, 1984, 29(12): 6996-6998.
10. Girifalco L A, Hodak M. Van der Waals binding energies in graphitic structures [J]. Phys Rev: B, 2002, 65(12): 125-404.
11. Krishnan A, Dujardin E, Ebbesen T W, et al. Young's modulus of single-walled nanotubes [J]. Phys Rev: B, 1998, 58(20): 14013-14019.