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Ab initio IV characteristics of short C20 chains

Christopher Roland, Brian Larade, Jeremy Taylor, and Hong Guo
Phys. Rev. B 65, 041401(R) – Published 14 December 2001
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Abstract

We have calculated the IV characteristics of short chains of C20 molecular cages between Al and Au leads with an ab initio formalism. The results indicate that a linear chain of such molecules acts primarily as metallic nanowires. The transmission, however, depends sensitively both on the orientation and distance between the individual C20 molecules. Transport through the molecular chains is accompanied by a significant amount of charge transfer, which remains localized at the electrode/molecular interface.

  • Received 5 July 2001

DOI:https://doi.org/10.1103/PhysRevB.65.041401

©2001 American Physical Society

Authors & Affiliations

Christopher Roland1, Brian Larade2, Jeremy Taylor3,2, and Hong Guo2

  • 1Department of Physics, The North Carolina State University, Raleigh, North Carolina 27695
  • 2Center for the Physics of Materials & Department of Physics, McGill University, Montreal, Quebec, Canada H3A 2T8
  • 3Mikroelektronik Centret (MIC), Technical University of Danmark, East DK-2800 Kgs. Lyngby, Denmark

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Vol. 65, Iss. 4 — 15 January 2002

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