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Accepted
Are there tools to calculate the electrical conductivity of large (>1000 atom) nanostructures?
There are a lot of detailed considerations when computing electronic transport, but in general the answer is "yes", provided you can calculate (or estimate) a model Hamiltonian. For example, ...
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Are there tools to calculate the electrical conductivity of large (>1000 atom) nanostructures?
Yes. Take a look at SIESTA: the "Spanish Initiative for Electronic Simulations with Thousands of Atoms". Love that name.
It is much more efficient than the plane-wave DFT codes for this type ...
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Nanowire Band Structure using Siesta DFT
This is not a complete answer with complete reasoning behind what had happened. However, I am giving this answer in case someone faces the same situation in the future.
What had happened was, I did ...
1
vote
Accepted
Why can graphene nanoribbons be safely used as electrdes, despite having a finite band gap?
From the tutorial it is obvious that the GNR used is metallic, i.e. has no band-gap.
Please see the transmission functions at the end: http://dipc.ehu.es/frederiksen/tstutorial/index.php/...
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