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Molecular Simulation Volume 31, 2005 - Issue 12
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Original Articles

Electronic transport through a CNT-Pseudopeptide-CNT hybrid material

N. Bruque University of California, Department of Electrical Engineering, Riverside, CA, 92521, USA
,
R. R. Pandey University of California, Department of Electrical Engineering, Riverside, CA, 92521, USACorrespondence[email protected]
,
R. K. Lake University of California, Department of Electrical Engineering, Riverside, CA, 92521, USA
,
H. Wang Brigham Young University, Department of Physics and Astronomy, Provo, UT, 84602, USA
&
J. P. Lewis Brigham Young University, Department of Physics and Astronomy, Provo, UT, 84602, USA
Pages 859-864 | Received 01 Aug 2005, Accepted 01 Aug 2005, Published online: 19 Aug 2006
 
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Abstract

We present electron transmission studies on a pseudopeptide fragment (P) linking two (10,0) semi-infinite carbon nanotubes (CNTs). Calculations are performed using the non-equilibrium Green function formalism (NEGF) implemented within the tight-binding molecular dynamics density functional theory code FIREBALL. Results are compared with the transmission for an ideal (10,0) infinite CNT and a hydrogen passivated CNT-pseudopeptide-CNT (CNT–P–CNT) structure. The transmission spectrum indicates that the pseudopeptide fragment acts as a good bridge for hole transfer and strongly suppresses electron transfer.

Acknowledgements

This work is supported by the Microelectronics Advanced Research Corporation Focus Center on Nano Materials (FENA), DARPA/DMEA-CNID (H94003-04-2-0404), and the NSF (DMR-0103248).

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