4.6 Article

First-Principles Modeling of Molecular Single-Electron Transistors

期刊

JOURNAL OF PHYSICAL CHEMISTRY C
卷 114, 期 48, 页码 20461-20465

出版社

AMER CHEMICAL SOC
DOI: 10.1021/jp104811r

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资金

  1. Danish Council for Strategic Research [2106-04-0017]
  2. European Commission [MODECOM NMP-CT-2006-016434]

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We present a first-principles method for calculating the charging energy of a molecular single-electron transistor operating in the coulumb 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 is treated self-consistently 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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