How to use two different electrodes in ATK

[Mehboob]

Dear ATK users,

I want place a molecule in between two different electrodes (say, Aluminium electrode and SnO electrode) for conductance measurement. Is it possible in ATK? If yes, then kindly tell me how to do it. If some document/tutorial is available then that will be more than suffice.

With best regards,
Mehboob

[kstokbro]

Yes. this is possible. Study the DTB tutorial, that shows how to build a molecular device with identical electrodes.

http://www.quantumwise.com/publications/tutorials/builder/172-building-a-molecular-junction-au-dtb-au

Before you convert the bulk to a device configuration you can select all Au atoms on one side and change them into another element.
However, this will make the new electrode strained.

Alternatively, to minimize strain use the interface builder to combine the two electrode materials, then seperate the electrodes and put the molecule in between.