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Studies of fullerenes and carbon nanotubes by an extended bond order potential

Che, Jianwei and Çağin, Tahir and Goddard, William A., III (1999) Studies of fullerenes and carbon nanotubes by an extended bond order potential. Nanotechnology, 10 (3). pp. 263-268. ISSN 0957-4484. doi:10.1088/0957-4484/10/3/307.

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We present a novel approach to combine bond order potentials with long-range nonbond interactions. This extended bond order potential consistently takes into account bond terms and nonbond terms. It not only captures the advantages of the bond order potentials (i.e. simulating bond forming and breaking), but also systematically includes the nonbond contributions to energy and forces in studying the structure and dynamics of covalently bonded systems such as graphite, diamond, nanotubes, fullerenes and hydrocarbons, in their crystal and melt forms. Using this modified bond order potential, we studied the structure and thermal properties (including thermal conductivity) of C60 crystal, and the elastic properties and plastic deformation processes of the single-walled and double-walled nanotubes. This extended bond order potential enables us to simulate large deformations of a nanotube under tensile and compressive loads. The basic formulation in this paper is transferable to other bond order potentials and traditional valence force fields.

Item Type:Article
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Çağin, Tahir0000-0002-3665-0932
Goddard, William A., III0000-0003-0097-5716
Additional Information:© Institute of Physics and IOP Publishing Limited 1999. Received 22 January 1999; Print publication: Issue 3 (September 1999) SPECIAL ISSUE FEATURING PAPERS FROM THE 6TH FORESIGHT CONFERENCE ON MOLECULAR NANOTECHNOLOGY This research was funded by a grant from NASA (Computational Nanotechnology), and by a grant from DOE ASCI. The facilities of the MSC are also supported by grants from NSF (ASC 92-17368 and CHE 91-12279), ARO (MURI), ARO(DURIP), ONR(DURIP), Chevron Petroleum Technology Co., Asahi Chemical, Owens-Corning, Exxon, Chevron Chemical Co., Asahi Glass, Chevron Research Technology Co., Avery Dennison, BP America, and the Beckman Institute.
Issue or Number:3
Record Number:CaltechAUTHORS:CHEnano99
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ID Code:1746
Deposited By: Archive Administrator
Deposited On:15 Feb 2006
Last Modified:12 Jul 2022 19:48

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