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

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...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2014-11, Vol.16 (42), p.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: Article
Language:English
Subjects:
Charge
Charging
Electronic structure
Mathematical analysis
Physical chemistry
Surface charge
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c4cp03984j