On the dual character of charged metal-molecule hybrids and the opposite behaviour of the forward and reverse CT processes

Phys Chem Chem Phys. 2014 Nov 14;16(42):22958-61. doi: 10.1039/c4cp03984j.

Abstract

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.