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

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 intra...

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Autores principales: Kitagawa, Yasutaka, Tada, Hayato, Era, Iori, Fujii, Takuya, Ikenaga, Kazuki, Nakano, Masayoshi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6571866/
https://www.ncbi.nlm.nih.gov/pubmed/31117287
http://dx.doi.org/10.3390/molecules24101956
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author Kitagawa, Yasutaka
Tada, Hayato
Era, Iori
Fujii, Takuya
Ikenaga, Kazuki
Nakano, Masayoshi
author_facet Kitagawa, Yasutaka
Tada, Hayato
Era, Iori
Fujii, Takuya
Ikenaga, Kazuki
Nakano, Masayoshi
author_sort Kitagawa, Yasutaka
collection PubMed
description 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.
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spelling pubmed-65718662019-06-18 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 Kitagawa, Yasutaka Tada, Hayato Era, Iori Fujii, Takuya Ikenaga, Kazuki Nakano, Masayoshi Molecules Article 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. MDPI 2019-05-21 /pmc/articles/PMC6571866/ /pubmed/31117287 http://dx.doi.org/10.3390/molecules24101956 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Kitagawa, Yasutaka
Tada, Hayato
Era, Iori
Fujii, Takuya
Ikenaga, Kazuki
Nakano, Masayoshi
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
title 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_short 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
title_sort 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
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6571866/
https://www.ncbi.nlm.nih.gov/pubmed/31117287
http://dx.doi.org/10.3390/molecules24101956
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