Structural and conducting properties of metal carbon-nanotube contacts: Extended molecule approximation

  title={Structural and conducting properties of metal carbon-nanotube contacts: Extended molecule approximation},
  author={Antonis N Andriotis and Madhu Menon},
  journal={Physical Review B},
The structural and conducting properties of single-wall carbon nanotubes SWCNs in embedded as well as in side contact with metal leads are obtained using efficient formalisms based on spin polarized tight-binding formulation incorporating full consideration of s, p, and d basis sets for carbon and metal atoms. The full structural relaxation of the combined SWCN and metal system is found to be essential for realistic characterization of conductivity. More importantly, convergence with respect to… 

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