First principle investigation of transport properties of Lindqvist derivatives based molecular junction

The transport properties of Lindqvist type-polyoxometalates H2M6O19 (M = Mo, W) sandwiched between carbon nanotube electrodes are investigated by using density functional theory combined with the non-equilibrium Green's function method. It is found that the precise position of the protonation has little effect on the transport properties of H2Mo6O19, as it is established by investigating two different geometries. Furthermore we have discovered that H2Mo6O19 and H2W6O19 display similar conduction profiles with the main conduction mechanism being quantum tunneling. With a large energy gap and robust structural stability these molecules appear to be good candidate for high bias applications.