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• W2024953443 abstract "We present an ab initio analysis of electron conduction through a ${mathrm{C}}_{60}$ 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 ${mathrm{C}}_{60}$ to the Fermi level of the electrodes. This alignment induces a substantial device conductance of $ensuremath{sim}2.2ifmmodetimeselsetexttimesfi{}{(2e}^{2}/h).$ 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." @default.
• W2024953443 created "2016-06-24" @default.
• W2024953443 creator A5001867640 @default.
• W2024953443 creator A5011209036 @default.
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• W2024953443 date "2001-03-13" @default.
• W2024953443 modified "2023-10-16" @default.
• W2024953443 title "<i>Ab initio</i>modeling of open systems: Charge transfer, electron conduction, and molecular switching of a<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>device" @default.
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• W2024953443 doi "https://doi.org/10.1103/physrevb.63.121104" @default.
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