First-principles modelling of molecular single-electron transistors

Kurt Stokbro

doi:10.1021/jp104811r

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arXiv · 1006.0082

First-principles modelling of molecular single-electron transistors

Kurt Stokbro

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Abstract

We present a first-principles method for calculating the charging energy of a molecular single-electron transistor operating in the Coulomb blockade regime. The properties of the molecule are modeled using density-functional theory, the environment is described by a continuum model, and the interaction between the molecule and the environment are included through the Poisson equation. The model is used to calculate the charge stability diagrams of a benzene and C$_{60}$ molecular single-electron transistor.

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Kurt Stokbro. 2010-06-01. First-principles modelling of molecular single-electron transistors. https://doi.org/10.1021/jp104811r

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