Dear Nick and transiesta users,
I am interested in transport calculations in single-molecule two-probe
systems[Au(111)-Molecule-Au(111)]. I searched in the list for the following
questions, but I think that these questions were not explicitly solved for
a beginner. Please help me.
1) Charge: The Molecule is charged(charge +2). Not make sense uses the
option (NetCharge 2.0) in the transiesta calculation, since that the charge
will be screened. I'm right?
2) Setup for the electrodes:
a) The third lattice's vector (z-direction) should have length minimal
possible, namely it should be enough for the atoms+basis functions. I'm
right?
b) The lattice's vectors in x,y direction should include large vacuum
(~20 Angstroms). I'm right?
c) Usually you use how many units ("N") of the electrodes (N * ABC)?
3) Setup for complete device (Electrodes + Molecule):
a) My electrodes are equal. In this case it is mandatory to include
vacuum in the z direction, such that the device is not affected by their
image in the calculation of siesta prior to the calculation of transiesta?
Thanks in advance.
Leone Carmo Garcia
