Thermal transport in fullerene-based molecular junctions: molecular dynamics simulations
Joanna Li,
Jonathan J Wang,
Dvira Segal
Abstract:We investigate phonon thermal transport of fullerene-based single-molecule junctions by employing classical molecular dynamics simulations. 
The thermal conductances of fullerene monomers, dimers, and trimers are computed through three distinct molecular dynamics methods, by following the equilibration dynamics in one method, and using two other nonequilibrium simulation methods. We discuss technical aspects of the simulation techniques, and show that their predictions for the thermal conductance agree… Show more
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