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