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

• Published in: Physical chemistry chemical physics : PCCP Vol. 16; no. 42; pp. 22958 - 22961
• Main Authors: Roman-Perez, J, Centeno, S P, López-Ramírez, M R, Arenas, J F, Soto, J, López-Tocón, I, Otero, J C
• Format: Journal Article
• Language: English
• Published: England 14.11.2014
• Subjects: Charge; Charging; Electronic structure; Mathematical analysis; Physical chemistry; Surface charge

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...