Romano, G.; Gagliardi, A.; Pecchia, A.; Di Carlo, A.
Heating and Cooling mechanisms in singlemolecule junctions
In this work we analyze the role played by molecular resonances on the thermal behavior of single molecule junction. We consider a fullerene molecule on a Cu(110) substrate when current is driven across using an scanning tunnel microscope tip. Calculations based on density-functional theory and nonequilibrium Green’s functions have predicted a lowering of molecular temperature whenever a resonance gets close to the injection window. This behavior, due on the interplay of emission and absorption phonon processes, can take place (at T 0 =0 K ) for bias E L −ℏω