Abstract
We address several general questions about quantum transport through molecular systems by an ab initio analysis of a scandium-nitrogen doped metallofullerene device. Charge transfer from the is found to drastically change the current-voltage characteristics: the current through the device is double that through a bare 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 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 at each molecule/electrode contact.
- Received 9 May 2001
DOI:https://doi.org/10.1103/PhysRevB.64.195402
©2001 American Physical Society