Charge transfer through single molecule contacts: How reliable are rate descriptions?

• Denis Kast,
• L. Kecke and
• J. Ankerhold

Beilstein J. Nanotechnol. 2011, 2, 416–426, doi:10.3762/bjnano.2.47

• ., nonequilibrium Green’s function methods, they are conceptually simpler, more flexible for extensions, and from a practical point of view provide accurate results as long as strong quantum correlations do not modify the properties of the relevant subunits substantially. Keywords: inelastic charge transfer

• , the typical regime for devices in mesoscopic solid state physics, are also accessible (see, e.g., [4][5][6]). This allows for detailed studies of phenomena such as inelastic charge transfer due to molecular vibrations [7][8][9], voltage driven conformational changes of the molecular backbone [10

• sufficiently weak [15]. Physically, it places charge transfer through molecular contacts in the context of inelastic charge transfer through ultrasmall metallic contacts (dynamical Coulomb blockade [17]) and in the context of solvent or vibronic mediated intramolecular charge transfer (Marcus theory) [18][19