Renormalized molecular levels in a Sc3N@C-80 molecular electronic device

Brian Larade, Jeremy Philip Taylor, Q. R. Zheng, Hatem Mehrez, Pawel Pomorski, Hong Guo

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    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.
    Original languageEnglish
    JournalPhysical Review B Condensed Matter
    Issue number19
    Pages (from-to)195402
    Publication statusPublished - 2001

    Bibliographical note

    Copyright (2001) American Physical Society




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