Dear all, Suppose I want to study the charge transfer in an adsorption system consisting of a gas molecule and a monolayer MoS2 substrate. Is it possible that I "predict" the direction of charge transfer by comparing the Fermi energy levels of the isolated parts calculated with exactly the same fdf file parameters as the composite system.
That is, suppose I have obtained the following Fermi energy levels in two separate calculations but with exactly the same energy cut-off, temperature, size of simulation cell, etc. EF_A=2 eV EF_B=3 eV Can I argue that there is a charge transfer from B to A upon adsorption because the Fermi level is greater in B? How can do such a prediction or "verification"? I would be really grateful if someone guides me about the correct strategy in this regard. Thanks is advance for your help. Bests, Mohammad,
