Hello
,
I work with molecular junctions using gold electrodes and I would like to know more about the increasing of gold layers in the central region for reability of optimized geometry and transmission function. What is the best approach:
1. Include gold layers in the electrode extension?
2. Include gold layers in the most inner part of central region (inside of "dashed lines")?
I believe if we do not optimize the junction the results will be the same. However, if we optimize, since the electrodes extension remains not relaxed, not gold layers enough in the most inner part could gives a geometry far from the reality. What is the case?
