Ab initio modeling of open systems:: Charge transfer, electron conduction, and molecular switching of a C60 device -: art. no. 121104

We present an 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 of the C-60 to the Fermi level of the electrodes. This alignment induces a substantial device conductance of similar to2.2X(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 semiconducting, thereby producing a field-effect molecular current switch.