Molecular Electronics with Endohedral Metallofullerenes:  The Test Case of La₂@C₈₀ Nanojunctions

Controlling the positions of the encapsulated atoms in endohedral metallofullerenes may help in designing functional devices for molecular electronics. Ab initio calculations performed here show that both the positions of the La atoms and the electronic transport through La 2 @C 80 −metal nanojunctions are largely influenced by the metallic leads, which act both as chemical and as transport functionalizers of the molecule. The calculations also indicate that the transport properties for this kind of molecular nanobridge can be modulated by the total charge present in the nanodevice, especially for tip−molecule−tip or surface−molecule−tip nanostructures.