The measured conductance distribution for single molecule benzenediamine-gold junctions, based on 59,000 individual conductance traces recorded while breaking a gold point contact in solution, has a clear peak at 0.0064 G0 with a width of ± 40%. Conductance calculations based on density functional theory (DFT) for 15 distinct junction geometries show a similar spread. Differences in local structure have a limited influence on conductance because the amine-Au bonding motif is well-defined and flexible. The average calculated conductance (0.046 G0) is seven times larger than experiment, suggesting the importance of many-electron corrections beyond DFT.
@article{arxiv.0707.2091,
title = {Amine-Gold Linked Single-Molecule Junctions: Experiment and Theory},
author = {Su Ying Quek and Latha Venkataraman and Hyoung Joon Choi and Steven G. Louie and Mark S. Hybertsen and J. B. Neaton},
journal= {arXiv preprint arXiv:0707.2091},
year = {2015}
}