Atomistic modeling of elastic and transport properties of carbon nanotubes
A first principles atomistic calculation and analysis is used to conduct studies on the mechanical and electron transport properties of selected stretched single-wall carbon nanotube segments. The atomic forces, electron densities, current, voltage and total energies are calculated for these carbon...
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| Format: | Others |
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2011
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| Online Access: | http://cardinalscholar.bsu.edu/handle/handle/188447 http://liblink.bsu.edu/uhtbin/catkey/1398706 |
| Summary: | A first principles atomistic calculation and analysis is used to conduct studies on the mechanical and electron transport properties of selected stretched single-wall carbon nanotube segments. The atomic forces, electron densities, current, voltage and total energies are calculated for these carbon nanotube segments using Atomistix's Virtual NanoLab (VNL) and ToolKit (ATK), a software package for electronic structure calculations and molecular dynamics simulations of different molecular systems. Plots of electronic energy spectra, densities of states, force versus length, and current-voltage data, are presented as output results. The mechanical properties of these carbon nanotube segments under a maximum strain of 1% are studied.A speculative atomistic-level stress-strain approach is tried for calculating Young's modulus for a single-wall carbon nanotube segment. The computed total energies are also used to extract the Young's modulus value. Based on the results, the approach is found to work and we were able to calculate the mechanical parameters for single-wall carbon nanotube segments. The electrical conductance is obtained from the current-voltage curves for strained single-wall metallic carbon nanotube segments placed between copper contacts. === Department of Physics and Astronomy |
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