On the dual character of charged metal–molecule hybrids and the opposite behaviour of the forward and reverse CT processes
Literature Information
J. Roman-Perez, S. P. Centeno, M. R. López-Ramírez, J. F. Arenas, J. Soto, I. López-Tocón, J. C. Otero
DFT calculations predict two different electronic structures of metal–molecule hybrids which are selected depending on the surface charge. While the metal-to-molecule CT states are very sensitive to the charge, the energies of the reverse molecule-to-metal CT processes are surprisingly not modified at all by the charge of the metal.
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