Electronic transport through a CNT-Pseudopeptide-CNT hybrid material

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 co...

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Bibliographic Details
Published in:Molecular simulation 2005-10, Vol.31 (12), p.859-864
Main Authors: Bruque, N., Pandey, R. R., Lake, R. K., Wang, H., Lewis, J. P.
Format: Article
Language:English
Subjects:
CNT
DFT
Electron-transfer
Fireball
NEGF
Peptide
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Summary: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.
ISSN:0892-7022
1029-0435
DOI:10.1080/08927020500323879