You must login before you can run this tool.
MolCToy
Computes current-voltage (I-V) characteristics and conductance spectrum (G-V) of a molecule sandwiched between two metallic contacts
Version 1.0.1 - published on 04 Feb 2010
DOI: 10254/nanohub-r225.2 cite this
This tool is closed source.
| Category | Tools |
|---|---|
| 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 Transistorby 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 EditionW. 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: |
| Tags |