Stacking interactions of nickel bis(dithiolene) with benzene

Density functional theory with dispersion correction has been used to letter the stacking interactions of nickel bis(dithiolene) and benzene. Two different orientations of benzene molecule towards nickel bis(dithiolene) are considered, and they are close in energy. Detailed investigations discover that these two orientations could change from one to the other when benzene moving along the nickel bis(dithiolene). The stacking interaction energy is found to be very high, compared with other similar systems. This stacking complex as one building unit could stimulate further letter on the bilayer of 2D nickel bis(dithiolene) nanosheet and graphene, which is useful in the molecular electronics.