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

Autor:	Yasutaka Kitagawa, Hayato Tada, Iori Era, Takuya Fujii, Kazuki Ikenaga, Masayoshi Nakano
Jazyk:	angličtina
Rok vydání:	2019
Předmět:	EMACs one-dimensional penta-nickel (II) complex electron conductivity density functional theory elastic scattering Green’s function theory Organic chemistry QD241-441
Zdroj:	Molecules, Vol 24, Iss 10, p 1956 (2019)
Druh dokumentu:	article
ISSN:	1420-3049
DOI:	10.3390/molecules24101956
Popis:	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.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/3f37499046c64d9facc9ab9a476dda96 Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF Plný text ve formátu HTML
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