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Theoretical Aspects of Quantum Transport and Computational Modeling of Molecular Electronic Device

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Single-Molecule Electronics

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Abstract

Recent techniques to create regulated nano-contact and precise measurement of transport properties such as current-voltage (IV) characteristics provide new insight of charge transfer and transport in a sub-10 nm-scale device. In this chapter, several theoretical concepts to bridge charge transfer (chemistry) and charge transport (physics) theories are described. “Old and new” problems of molecular electronics such as length and temperature dependence of conductance, unimolecular rectifier, etc. are revisited via a modern theoretical approach.

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Acknowledgments

The author would like to thank for fruitful discussion with Dr. Yoshihiro Asai.

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  1. Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Japan

    Hisao Nakamura

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Correspondence to Hisao Nakamura .

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  1. Dept of Chemistry Grad. Sch of Sci & Eng, Tokyo Institute of Technology, Tokyo, Tokyo, Japan

    Manabu Kiguchi

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Nakamura, H. (2016). Theoretical Aspects of Quantum Transport and Computational Modeling of Molecular Electronic Device. In: Kiguchi, M. (eds) Single-Molecule Electronics. Springer, Singapore. https://doi.org/10.1007/978-981-10-0724-8_8

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