An approach to the electronic structure of molecular junctions with metal clusters of atomic thickness.


TD-DFT calculations predict a linear dependence of the energies of charge transfer states of Agn-pyrazine-Agn molecular junctions on the inverse of the size (1/n) of the linear metal chains. The density of charge (qeff = q/n) in the metal-to-metal charge transfer excited states (CTMM: Agnq-pyrazine-Agn-q) smoothly tunes the electronic structure of the… (More)


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