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Journal of Computational Electronics

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16-06-2020

First-principles study of 2,6-dimethyl-3,5-heptanedione: a β-diketone molecular switch induced by hydrogen transfer

Authors: Zahra Sayyar, Mohammad Vakili, Ayoub Kanaani, Hossein Eshghi

Published in: Journal of Computational Electronics | Issue 3/2020

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Abstract

In this research, using nonequilibrium green’s function integrated with density functional theory, we investigate the electronic transport properties of a β-diketone (2,6-dimethyl-3,5-heptanedione) molecular wire induced by hydrogen transfer. The title molecule can be converted between two enol and keto forms. The electronic transmission factors, spatial spreading of molecular projected self-consistent Hamiltonian orbitals, on–off ratio, I–V characteristics, three different adsorption types (hollow, top, and bridge), the alteration of the electrode materials, Y, (Y = Au, Ag, and Pt), and HOMO–LUMO gaps relevant to these forms are thoroughly discussed. It can be concluded that due to the deformation of the title molecule (enol → keto), there is a noticeable change in conductivity. As a result of this deformation, the conductivity is switched from on state (high conductivity and low resistance) to off state (low conductivity and high resistance).

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Title: First-principles study of 2,6-dimethyl-3,5-heptanedione: a β-diketone molecular switch induced by hydrogen transfer
Authors: Zahra Sayyar
Mohammad Vakili
Ayoub Kanaani
Hossein Eshghi
Publication date: 16-06-2020
Publisher: Springer US
Published in: Journal of Computational Electronics / Issue 3/2020
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI: https://doi.org/10.1007/s10825-020-01525-2

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