title: Energy alignment induced large rectifying behavior in endoheral fullerene dimers.
abstract: Using the nonequilibrium Green's function formalism combined with density functional theory for quantum transport calculation, we have investigated the electronic transport properties of three endofullerenes Na@C60C60[@F, Na@C60C60, and F@C60C60. The results show that the electronic transport properties of these endofullerenes are strongly dependent upon the species inside the fullerene. A large rectifying behavior is observed in Na@C60C60, while Na@C60C60[@F and F@C60C60 can only present very weak rectification. It is revealed that the alignment between the molecular levels of two C60s moieties with the applied bias is the main cause of the large rectification in Na@C60C60.
authors.affiliation: School of Physics and Technology, University of Jinan, Jinan 250022, China.
authors.forename: P
authors.initials: P
authors.lastname: Zhao
authors.forename: D S
authors.initials: DS
authors.lastname: Liu
authors.forename: G
authors.initials: G
authors.lastname: Chen