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.

Graphical abstractThe transport properties of Lindqvist type-polyoxometalates H2M6O19 (M = Mo, W) sandwiched between carbon nanotube electrodes are investigated using density functional theory combined with the non-equilibrium Green's function method. The H2Mo6O19 and H2W6O19 display similar conduction profiles with quantum tunneling as main conduction mechanism.Figure optionsDownload full-size imageDownload high-quality image (255 K)Download as PowerPoint slideHighlights► The transport properties of Lindqvist type-polyoxometalates based molecular junctions are simulated for the first time. ► We conclude that the main conduction mechanism of the molecules is quantum tunneling with similar conduction profiles. ► It finds that the precise position of the protonation has little effect on the transport properties.