Two Possible Configurations for Silver-C60-Silver Molecular Devices and Their Conductance Characteristics

Coherent electronic transport properties of silver-C₆0-silver molecular junctions in different configurations are studied using hybrid density functiontheory. The experimentally measured current flows of C₆₀ molecules adsorbed on the silver surface are well reproduced by theoretical calculations. It is found that the current-voltage characteristics of the molecular junctions depend strongly on the configurations of the junctions. Transmission spectra combined with density of states can help us to understand in depth the transport properties. Different kinds of electrode construction are also discussed. With the help of the calculation, two possibleconfigurations of silver-C₆₀-silver molecular junctions are suggested.