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

作者：Aranda Daniel; Lopez Tocon Isabel; Soto Juan; Otero Juan C^*; Avila Francisco^*

来源：Physical Chemistry Chemical Physics, 2016, 18(39): 27179-27184.

DOI：10.1039/c6cp05403j

TD-DFT calculations predict a linear dependence of the energies of charge transfer states of Ag-n-pyrazine-Ag-n molecular junctions on the inverse of the size (1/n) of the linear metal chains. The density of charge (q(eff) = q/n) in the metal-to-metal charge transfer excited states (CTMM: Ag-n(q)-pyrazine-Ag-n(-q)) smoothly tunes the electronic structure of the junction, especially the metal-to-molecule charge transfer states (CT0 and CT1) and the first excited singlet of pyrazine (S-1,S-Pz). In enlarged junctions, pyrazine bonds preferably to one of the Ag-n clusters and this weak adsorption produces a significant unexpected asymmetry for forward and reverse charge transfer processes.

• 出版日期2016-10-21