Normal modes of carbon nanotubes: similarities and differences with their continuum counterpart
Normal modes of carbon nanotubes: similarities and differences with their continuum counterpart
Carbon nanotubes (CNTs) possess a range of unusually interesting and useful physicochemical properties. In this paper, the mechanical properties of single wall CNTs are investigated via free vibration normal modes using molecular mechanics models. The forcefield used is empirical and the usual assumptions of potential energy contributions coming from bondstretching, bond angle bending, and bond twisting for two, three, and four atom interactions respectively, are made. The validity of continuum behaviour is examined by comparing the modal spacing obtained from the molecular mechanics models and that obtained from classical continuum elastodynamics. The breakdown of continuum behaviour is systematically characterised for various combinations of length to diameter ratio as well as for the number of atoms per circumference.
131-134
Fernandez, I.R.
938e9d26-bc82-4a0a-9169-59baa0deb184
Fangohr, H.
9b7cfab9-d5dc-45dc-947c-2eba5c81a160
Bhaskar, A.
d4122e7c-5bf3-415f-9846-5b0fed645f3e
2006
Fernandez, I.R.
938e9d26-bc82-4a0a-9169-59baa0deb184
Fangohr, H.
9b7cfab9-d5dc-45dc-947c-2eba5c81a160
Bhaskar, A.
d4122e7c-5bf3-415f-9846-5b0fed645f3e
Fernandez, I.R., Fangohr, H. and Bhaskar, A.
(2006)
Normal modes of carbon nanotubes: similarities and differences with their continuum counterpart.
Journal of Physics: Conference Series, (26), .
(doi:10.1088/1742-6596/26/1/031).
Abstract
Carbon nanotubes (CNTs) possess a range of unusually interesting and useful physicochemical properties. In this paper, the mechanical properties of single wall CNTs are investigated via free vibration normal modes using molecular mechanics models. The forcefield used is empirical and the usual assumptions of potential energy contributions coming from bondstretching, bond angle bending, and bond twisting for two, three, and four atom interactions respectively, are made. The validity of continuum behaviour is examined by comparing the modal spacing obtained from the molecular mechanics models and that obtained from classical continuum elastodynamics. The breakdown of continuum behaviour is systematically characterised for various combinations of length to diameter ratio as well as for the number of atoms per circumference.
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Fern_06pp.pdf
- Accepted Manuscript
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Published date: 2006
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Local EPrints ID: 23909
URI: http://eprints.soton.ac.uk/id/eprint/23909
ISSN: 1742-6588
PURE UUID: 0077f6f7-642e-4b42-8afb-29dc1acfa875
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Date deposited: 16 Mar 2006
Last modified: 16 Mar 2024 03:09
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Author:
I.R. Fernandez
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