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Simulations of Carbon Nanotubes in Strength Characterization, Molecular Electronic Components and Molecular Motors

Deepak Srivastava*

Computational Nanotechnology Group

This is an abstract for a talk to be given at the Fifth Foresight Conference on Molecular Nanotechnology. There will be a link from here to the full article when it is available on the web.

Large scale classical molecular dynamics, employing Brenner's potential, and quantum generalized tight-binding molecular dynamics methods have been used in simulations of strength and electronic characterization of single and multiwalled carbon nanotubes and their junctions. Carbon nanotubes are expected to play significant role in the design and operation of many nano-mechanical and nano-electronic devices of future. In the simulations of carbon nanotubes under compressive and bending strains, we find that inclusion of long range non-bonding interactions helps in strain energy relaxation/redistribution along the length of a single-walled tube and adds towards the stifness of the multiwalled tube against the formation of localized kinks or defects. Straight, small, and large-angle hetero-junctions of carbon nanotubes of different windings are created and relaxed through a generalized tight-binding molecular dynamics method. We analyze the stability and local density of states of the created 2-, 3- and 4-point junctions, and discuss their use in a molecular network that could be bullwark of future molecular electronic devices.

Finally, the rotational dynamics of a carbon nanotube laser motor is explored through classical molecular dynamics simulations. The molecular gear motors are constructed by attaching benzyne molecular teeth in the body of a carbon nanotubes, and the motors are powered by external laser fields. We show that when the laser frequency is tuned close to the intrinsic frequency of the carbon nanotube motor, stable unidirectional rotations of the gear motor with both cw and pulsed laser fields are possible. The performance with a pulsed laser field is better as compared to a cw laser field, because frictional heat generated in the former case is much less than the heat generated in the latter.

*Corresponding Address:
Deepak Srivastava, Computational Nanotechnology Group
NASA Ames Research Center, Mail Stop T27A-1
Moffett Field, CA 94035-1000
telephone: (650) 604-3486
email: Web:
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