Current switching by conformational change in a π-σ-π molecular wire

Phys. Rev. B 69, 155419 – Published 16 April 2004
Ranjit Pati and Shashi P. Karna


The switching behavior of a conformational molecular switch with a π (benzenethiol)-σ (bicyclopentane)-π (benzenethiol) architecture is investigated by quantum mechanical calculations. The model molecular-wire exhibits current switching between the planar and perpendicular orientations of the two π-electron moieties with respect to each other. The current in the planar orientation is found to be 64 nA for an operating potential difference of 2.5 V. The current modulation (ON/OFF ratio) between the two conformational states of the molecule is calculated to be more than 7 at a switching voltage of 2.5 V. The energy barrier between the molecular conformations corresponding to the ON and OFF states are tens of kBT at room temperature, suggesting that the two states would remain isolated under normal operating conditions


  • Received 20 March 2003
  • Revised 23 January 2004
  • Published 16 April 2004

© 2004 The American Physical Society

Authors & Affiliations

Ranjit Pati1,* and Shashi P. Karna2,†

  • 1Albuquerque High Performance Computing Center, The University of New Mexico, 1601 Central Avenue, NE, Galles Building, Albuquerque, New Mexico 87131, USA
  • 2Army Research Laboratory, Weapons and Materials Directorate, ATTN: AMSRD-ARL-WM-BD, Building 4600, Aberdeen Proving Ground, Maryland 21005-5069, USA

  • *Present address: Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, 110 8th Street, Troy, New York 1280-3590, USA. Email address:
  • Corresponding author. Email address:

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