First Principle Simulations of Current Flow in Inorganic Molecules: Polyoxometalates (POMs)

In this work we present a simulation study of current flow in inorganic molecular metal oxide clusters known as polyoxometalates (POMs). The simulations are carried out by using combination of the density functional theory (DFT) and non-equilibrium Green's function (NEGF) methods. To investigate the current flow in POMs, we investigate two possible ways to place the POM cluster between two gold (Au) electrodes - vertical and horizontal. Our results show that the position of the POM molecule and the contact between the molecule and the Au electrodes determines the current flow. Overall, the vertical configuration of the molecule between the two Au electrodes shows better current flow in comparison to the horizontal configuration. In this work we also establish a link between the underlying electronic structure and transmission spectra and conductance.