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Computes current-voltage (I-V) characteristics and conductance spectrum (G-V) of a molecule sandwiched between two metallic contacts

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Version 1.0.2 - published on 17 Sep 2014

doi:10.4231/D38S4JQ22 cite this

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Molecular Conduction (Toy) computes current-voltage (I-V) characteristics and conductance spectrum (G-V) of a molecule sandwiched between two metallic contacts one of which could be a scanning probe. This tool similar to Huckel-IV, but with a simplified, toy model. It reproduces much of the same physics, but with non-physical inputs. In particular, you specify the energy levels of a hypothetical molecule, the coupling between the molecule and the contacts, and an estimate of the single-electron charging energy for the molecule. Huckel-IV, on the other hand, takes the arrangement of atoms in a molecule and computes the other quantities directly from that.


S. Datta, "Electrical Resistance: An Atomistic View", Nanotechnology 15, S433 (2004).


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Quantum Transport: Atom to Transistor

by Supriyo Datta (Cambridge - July 11, 2005)

This book presents a unique approach to the fundamentals of quantum transport, and is aimed at senior undergraduate and graduate students. Some of the most advanced concepts of non-equilibrium statistical mechanics are included and yet no prior acquaintance with quantum mechanics is assumed.

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Handbook of Nanoscience, Engineering, and Technology - Second Edition

W. A. Goddard, D. Brenner, S. E. Lyshevski, G. J. Iafrate, editors (CRC Press / Taylor & Francis Group - May 3, 2007)

Presents the current state and future directions of the nano field as viewed by the top experts in each area. Includes a chapter on Resistance of a Molecule, which describes the theory behind the MolCToy simulation tool.

Cite this work

Researchers should cite this work as follows:

  • Magnus Paulsson; Ferdows Zahid; Supriyo Datta; Michael McLennan (2014), "MolCToy," (DOI: 10.4231/D38S4JQ22).

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