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Thermal conductance of single molecular junctions at room temperature hasbeen measured recently using picowatt-resolution scanning probes. However,fully understanding thermal transport in a much wider temperature range isneeded for the exploration of energy transfer at single-molecular limit and thedevelopment of single-molecular devices. Here, employing a semiclassicalLangevin molecular dynamics method, a comparative study is performed on thethermal transport of an alkane chain between Au and graphene electrodes,respectively. We illustrate the different roles of quantum statistics andanharmonic interaction in the two types of junctions. For a graphene junction,quantum statistics is essential at room temperature, while the anharmonicinteraction is negligible. For a Au junction, it is the other way. Our studypaves the way for theoretically understanding thermal transport of realisticsingle-molecular junctions in the full temperature range by including bothquantum statistics and anharmonic interaction within one theoretical framework.

Temperature-dependent thermal transport of single molecular junctions from semi-classical Langevin molecular dynamics