We address several general questions about quantum transport through molecular systems by an ab initio analysis of a scandium-nitrogen doped C-80 metallofullerene 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 evidence that transport in such molecular devices is mediated by molecular electronic states which have been renormalized by the device environment, such as the electrodes and external bias V-b. The renormalized molecular levels and main transmission features shift in energy corresponding to half the applied bias voltage. This is also consistent with our finding that the voltage drops by V-b/2 at each molecule/electrode contact.
Bibliographical noteCopyright (2001) American Physical Society
Larade, B., Taylor, J. P., Zheng, Q. R., Mehrez, H., Pomorski, P., & Guo, H. (2001). Renormalized molecular levels in a Sc3N@C-80 molecular electronic device. Physical Review B Condensed Matter, 64(19), 195402. https://doi.org/10.1103/PhysRevB.64.195402