QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sandra on March 2, 2016, 14:25

Title: How build an asymmetric molecular junction??
Post by: Sandra on March 2, 2016, 14:25

The “mini-tutorial on how to build a 3x3 gold [111] system” shows how inserts a second gold surface by means of the “Coordinate Tools>Mirror”, and you get a junction configuration like:
[ABC]ABCA-Molecule-ACBA[CBA].

In my case, to avoid any stacking faults,  I would like to build a junction with an asymmetric configuration instead of a mirror one, like:
[ABC]ABC-Molecule-ABC[ABC]
Are there any easy way to build it like in the tutorial?, or I need to build the two electrodes independently, and then to use the  “Builders>Interface” tool to that.

Thanks

Title: Re: How build an asymmetric molecular junction??
Post by: Anders Blom on March 2, 2016, 15:16

I would build a long supercell ABC-ABC-ABC-ABC-ABC-ABC of gold.
Then make a cut in the middle, by selecting half of the atom (large z), and move them to the right
(use Bulk Tools>Stretch Cell while setting "Selected atoms are MOVED"), to make room for the molecule
Then drop the molecule in place, attach properly to left electrode (coordinated and placed as you want)
Then move back the right surface to attach to the molecule (same tool)

Title: Re: How build an asymmetric molecular junction??
Post by: Sandra on March 3, 2016, 09:54

Thanks a lot!
It is an easier way to do that!!