1. Theoretical study on single-molecule electron conductivity of paddlewheel-type dichromium(II,II) tetracarboxylate complexes.
- Author
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Amamizu, Naoka, Sasaki, Keisuke, Nishida, Mitsuhiro, Masuda, Koki, Inoue, Ren, Taka, Kaito, Tada, Kohei, Kishi, Ryohei, and Kitagawa, Yasutaka
- Subjects
GREEN'S functions ,BRIDGING ligands ,ELASTIC scattering ,DENSITY functional theory ,ELECTRONIC structure - Abstract
A relationship between the single-molecule electron conductivity, spin states, and substituents is investigated on the paddlewheel-type dichromium(II,II) tetracarboxylate complexes as the simplest model of the extended metal atom chains. The electronic structures and single-molecule electron conductivity of some model complexes with different substituents are calculated by the broken-symmetry density functional theory and elastic scattering Green's functions methods, respectively. The calculated results indicate that the electron conductivity of the complexes is changed by the electron-donating/withdrawing groups introduced into the bridging ligands. In addition, it is also found that a ratio of the electron conductivities between the antiferromagnetic and ferromagnetic coupling states in the Cr(II)
2 unit can be changed by these substituents. These results suggest that the electron conductivity of these complexes can be controlled by changing the spin state. [ABSTRACT FROM AUTHOR]- Published
- 2024
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