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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Published inPhysical 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
LanguageEnglish
Published England 14.11.2014
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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
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ISSN:1463-9076
1463-9084
DOI:10.1039/c4cp03984j