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Microscopic study of electrical transport through single molecules with metallic contacts: Organic molecules and finite carbon nanotube

  • Yongqiang Xue (a1) and Mark A. Ratner (a1)


We present microscopic study of electronic and transport properties of single molecules sandwiched between two metallic contacts using Green's function based modeling approach within both ab initio and self-consistent semi-empirical framework. The methods are applied to thiol-based organic molecules and finite-size single-wall carbon nanotubes respectively. Results on electrostatics, transmission and current-voltage characteristics are presented.



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8. Xue, Y. and Ratner, M. A., to be published.


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