Renormalized molecular levels in a Sc3N@C-80 molecular electronic device -art. no. 195402

We address several general questions about quantum transport through molecu lar systems by an ab initio analysis of a scandium-nitrogen doped C-80 meta llofullerene device. Charge transfer from the Sc3N is found to drastically change the current-voltage characteristics: the current through the Sc3N @ C-80 device is double that through a bare C-80 device. We provide strong ev idence that transport in such molecular devices is mediated by molecular el ectronic states which have been renormalized by the device environment, suc h as the electrodes and external bias V-b. The renormalized molecular level s and main transmission features shift in energy corresponding to half the applied bias voltage. This is also consistent with our finding that the vol tage drops by V-b/2 at each molecule/electrode contact.