I want to know the potential of a nano-alloy for solar cell and catalysis application. I don't have any experimental set up and can only do DFT calculations. So, I have picked a 7 atoms structure of that nano-alloy. I have done calculations on binding energy, ionization potential, electron affinity, homo-lumo gap and mullikan charge distribution. For optical part, I did calculation of absorption.
With my software I can't run calculations for nm sized large particles. So, I have to do calculations only for this small clusters with my preferable doping ratio as a quantum model.
So, if I want to know whether this nano-alloy can have potential in plasmonic solar cell, catalysis, optical sensor or, any biological application, is it possible to predict actually by some DFT calculation? If possible, what properties I need to check of that bimetallic cluster?
Thanking you in advance
With 7 atoms you won't be able to correctly model the behavior of any material. Even using a large cluster with code optimized for parallel processing you wouldn't be able to model enough atoms to predict the properties of a real bulk material.
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