Abstrakt
In classical wires, conductance tends to decrease with increasing temperature. In molecular junctions, however, the opposite dependence can be observed.
This behaviour can arise from numerous sources. In this contribution, we discover the possible causes for observations of increased conductance of ferrocene-gold molecular junction.
We examine the plausibility of explanation by Fermi distribution widening at the electrodes and consider several geometries of the junction. The transmission function is calculated in the DFT+NEGF formalism, and displays coherent transport phenomena, namely destructive interference close to the Fermi level in one of the geometries.
The effect of such transport features on the predicted conductance is explored, and further steps needed for the complete understanding of the junction properties are discussed.