How one can find the oxidation state of transition metal doped in graphene using any DFT method?

05 May 2019 1 9K Report

like in the given structure Fe is bonded to four nitrogen, so how to find the oxidation state of Fe?

Getting an oxidation state from DFT is not as straightforward as one would hope (see also this discussion: https://www.researchgate.net/post/How_to_get_valence_value_from_DFT_calculation). Especially with complexes in which bondings may go in both directions it may sometimes become tricky to define. A sophisticated method would be to calculate "Bader charges" although these may also be misleading sometimes (http://theory.cm.utexas.edu/forum/viewtopic.php?t=2041). An the other hand, you could go by chemical shifts of the core orbitals or magnetic moments. Maybe you might consider using several of these methods and test whether their conclusions are the same.

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