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Keywords = elastic scattering Green’s function theory

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14 pages, 2215 KB  
Article
Theoretical Study on the Open-Shell Electronic Structure and Electron Conductivity of [18]Annulene as a Molecular Parallel Circuit Model
by Naoka Amamizu, Mitsuhiro Nishida, Keisuke Sasaki, Ryohei Kishi and Yasutaka Kitagawa
Nanomaterials 2024, 14(1), 98; https://doi.org/10.3390/nano14010098 - 31 Dec 2023
Viewed by 2381
Abstract
Herein, the electron conductivities of [18]annulene and its derivatives are theoretically examined as a molecular parallel circuit model consisting of two linear polyenes. Their electron conductivities are estimated by elastic scattering Green’s function (ESGF) theory and density functional theory (DFT) methods. The calculated [...] Read more.
Herein, the electron conductivities of [18]annulene and its derivatives are theoretically examined as a molecular parallel circuit model consisting of two linear polyenes. Their electron conductivities are estimated by elastic scattering Green’s function (ESGF) theory and density functional theory (DFT) methods. The calculated conductivity of the [18]annulene does not follow the classical conductivity, i.e., Ohm’s law, suggesting the importance of a quantum interference effect in single molecules. By introducing electron-withdrawing groups into the annulene framework, on the other hand, a spin-polarized electronic structure appears, and the quantum interference effect is significantly suppressed. In addition, the total current is affected by the spin polarization because of the asymmetry in the coupling constant between the molecule and electrodes. From these results, it is suggested that the electron conductivity as well as the quantum interference effect of π-conjugated molecular systems can be designed using their open-shell nature, which is chemically controlled by the substituents. Full article
(This article belongs to the Special Issue Electrical Conductivity of Nanostructured Materials)
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11 pages, 3013 KB  
Article
Theoretical Study on the Difference in Electron Conductivity of a One-Dimensional Penta-Nickel(II) Complex between Anti-Ferromagnetic and Ferromagnetic States—Possibility of Molecular Switch with Open-Shell Molecules
by Yasutaka Kitagawa, Hayato Tada, Iori Era, Takuya Fujii, Kazuki Ikenaga and Masayoshi Nakano
Molecules 2019, 24(10), 1956; https://doi.org/10.3390/molecules24101956 - 21 May 2019
Cited by 10 | Viewed by 3173
Abstract
The electron conductivity of an extended metal atom chain (EMAC) that consisted of penta-nickel(II) ions bridged by oligo-α-pyridylamino ligands was examined by density functional theory (DFT) and elastic scattering Green’s functions (ESGF) calculations. The calculated results revealed that an intramolecular ferromagnetic (FM) coupling [...] Read more.
The electron conductivity of an extended metal atom chain (EMAC) that consisted of penta-nickel(II) ions bridged by oligo-α-pyridylamino ligands was examined by density functional theory (DFT) and elastic scattering Green’s functions (ESGF) calculations. The calculated results revealed that an intramolecular ferromagnetic (FM) coupling state showed a higher conductivity in comparison with an anti-ferromagnetic (AFM) coupling state. The present results suggest the potential of the complex as a molecular switch as well as a molecular wire. Full article
(This article belongs to the Special Issue Open-Shell Systems for Functional Materials)
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