We present a synergetic e?ort of a group of theorists to characterize a molecular electronics device through a
multiscale modeling approach. We combine electronic-structure calculations with molecular dynamics and Monte
Carlo simulations to predict the structure of self-assembled molecular monolayers on a metal surface. We also develop a
novel insight into molecular conductance, with a particular resolution of its fundamental channels, which stresses the
importance of a complete molecular structure description of all components of the system, including the leads, the
molecule, and their contacts. Both molecular dynamics and electron transport simulations imply that knowledge of
detailed molecular structure and system geometry are critical for successful comparison with carefully performed experiments.
We illustrate our ?ndings with benzenedithiolate molecules in contact with gold.
Revised: January 23, 2012 |
Published: October 22, 2003
Citation
Krstic P., D.J. Dean, X. Zhang, D.J. Keffer, Y. Leng, P.T. Cummings, and J.C. Wells. 2003.Computational Chemistry for Molecular Electronics.Computational Materials Science 28, no. 2:321-341.