Theory of Doping Induced High-Spin in a Model of Polyene-based Molecular Magnets

Huai, Ping; Shimoi, Yukihiro; Abe, Shuji

doi:10.1143/jpsj.73.3149

Cited by 2 publications

(1 citation statement)

References 40 publications

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“…44 It has been demonstrated that high-spin states can be induced by hole-doping in the polyene-based molecules, 45 depending sensitively on the molecular structure and the system parameters. 46 More recently, we have conducted studies on the spin-alignment alteration upon hole-doping in more realistic molecules. 47 However, besides all these efforts, few theoretical investigations have been oriented to spin alignment in excited states related to photoinduced high spin.…”

Section: Introductionmentioning

confidence: 99%

Theory of photoinduced high-spin states in organic molecules

2005

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We present a theoretical study on optically controlled spin alignment in purely organic molecules. A quantum electron-spin model is applied to simulate molecular systems, in which localized spin densities on radical groups are coupled with a -conjugated moiety through exchange interactions. We numerically solve the model up to highly excited states including all the correlation effects. It is demonstrated in the anthracenebased molecules that the lowest triplet of moiety plays the role of ferromagnetic coupler for the localized spins. A metastable high-spin state can be generated by photoexcitation and subsequent relaxation processes. It is further clarified in the biphenyl-based molecules that such spin alignment depends sensitively on the molecular geometry and the strength of the exchange interactions. Our study offers a theoretical basis for understanding photoinduced high-spin states observed in -conjugated molecular systems.

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Section: Introductionmentioning

confidence: 99%

Theory of photoinduced high-spin states in organic molecules

2005

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Charge-induced spin alignment in diradical donor molecules: Numerical calculations of correlated many-electron-spin systems

Huai

Shimoi

Abe

2005

The Journal of Chemical Physics

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The mechanism of charge-induced high spin is studied in pi-conjugated molecules by means of a model-Hamiltonian approach. Intersite Coulomb interactions are taken into account in a pi-conjugated moiety, which is coupled with two localized spins through exchange interactions. We clarify spin alignment in neutral and oxidized states by exact numerical calculations including all the correlation effects. In thianthrene-based molecules, one-electron oxidation induces strong ferromagnetic correlation between the localized spins irrespective of the spin alignment in the neutral state. The localized spins are coupled to the delocalized hole spin ferromagnetically, leading to a high-spin state in the oxidized molecule. Our calculations on structural dependence and effective exchange interaction are consistent with the recent experiment of thianthrene bis(nitronyl nitroxide). By comparing the thianthrene-based molecule with the anthracene-based one, we clarify the role of superexchange interactions via the sulfur atoms.

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Theory of Doping Induced High-Spin in a Model of Polyene-based Molecular Magnets

Cited by 2 publications

References 40 publications

Theory of photoinduced high-spin states in organic molecules

Theory of photoinduced high-spin states in organic molecules

Charge-induced spin alignment in diradical donor molecules: Numerical calculations of correlated many-electron-spin systems

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