ab initio modeling of open systems: charge transfer, electron conduction, and molecular switching of a C_{60} device

Details ab initio modeling of open systems: charge transfer, electron conduction, and molecular switching of a C_{60} device ab initio modeling of open systems: charge transfer, electron conduction, and molecular switching of a C_{60} device

2000-07-11

arxiv.org/abs/cond-mat/0007176v1

Physics

Condensed Matter

Scientific paper

10.1103/PhysRevB.63.121104

We present an {\it ab initio} analysis of electron conduction through a $C_{60}$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied molecular orbital (LUMO) of the $C_{60}$ to the Fermi level of the electrodes. This alignment induces a substantial device conductance of $\sim 2.2 \times (2e^2/h)$. A gate potential can inhibit charge transfer and introduce a conductance gap near $E_F$, changing the current-voltage characteristics from metallic to semi-conducting, thereby producing a field effect molecular current switch.

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