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Studies of fullerenes and Carbon Nanotubes by an extended bond order potential

Jianwei Che*, Tahir Cagin, William A. Goddard, III

Materials and Process Simulation Center, California Institute of Technology,
Pasadena, CA, 91125

This is an abstract for a presentation given at the
Sixth Foresight Conference on Molecular Nanotechnology.
The full article is available at http://www.foresight.org/Conferences/MNT6/Papers/Cagin3/index.html.

 

A novel method of implementing bond order potentials with long range non bond interactions has been developed. The extended bond order potential consistently takes bond terms and non bond terms into account. Not only it captures the advantages of the bond order potentials, (i.e. simulating bond forming and breaking), but also systematically includes the non bond contributions to energy and forces in studying the structure, and dynamics of covalently bonded systems such as graphite, diamond, nanotubes, fullerenes, hydrocarbons, their crystal and melt forms.

Non bond interactions is crucial to correctly predict the material properties.1 For instance, van der Waals forces are the main source for stabilizing the carbon nanotube bundles, fullerene crystals. Using this modified bond order potential, we studied the elastic properties and the plastic deformation processes of the single walled and double walled nanotubes. The bond order potential enables us to simulate a wide range of deformation of a nanotube under external loads.

The modified potential can also simulate molecular crystals and liquids, for instance, fullerene crystal and fullerene clusters. The interactions between fullerenes are non bond forces. Our modified potential consistently treats non bond and bonding interactions, which is applicable to a variety of problems. Moreover, the basic formulation is transferable to other bond order potentials and traditional valence force fields.

 

References
  1. J. Che, T. Cagin, and W. A. Goddard, III, submitted. Implementation of bond order potentials with nonbond interactions

*Corresponding Address:
Jianwei Che, Materials and Process Simulation Center, MS 139-74, California Institute of Technology, Pasadena, CA 91125, Phone: (626) 395-2723, Fax: (626) 395-0918, E-mail: jiche@wag.caltech.edu, Author's web site



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