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A nonequilibrium atomic-scale simulation for time-evolutional spin dynamics on molecular magnets is important to develop quantum electronic devices based on spin clusters and single molecule magnets. Spin dynamic calculations of individual spins in a radical-bridged trinuclear Ni(II) complex are presented using the stochastic Landau–Lifshitz–Gilbert model. The model involving superexchange interactions (Jij) of spins between Ni (S = 1) cations (Ni1, Ni2, Ni3) and a hexahydroxytriphenylene (HHTP) radical (S = 1/2), and single-ion magnetic anisotropy (Di) of Ni. The time-evolution simulation reveals that the spin directions show a damping oscillation within ≈10 ps. At equilibrium, the spins are almost in the aromatic HHTP radical plane (xy-plane). The angles of the spins on Ni1, Ni2, Ni3, and the radical relative to the x-axis are 23.6°, 86.0°, 30.1°, and 31.4°, respectively, mainly due to the negative DNi1 value. The oscillation frequencies of 120 GHz and 210 GHz correspond to the zero-field magnetic resonance. Temperature-evolution simulations reveal that the directions of the spins gradually fluctuate with increasing temperature, and finally, the spins are almost randomly oriented above 5 K, reflecting the energy barrier of the total magnetic anisotropy. Such nonequilibrium atomic-scale simulations of time- and temperature-evolution dynamics would be useful for predicting the qubit or coherence state of single molecule magnets.

権利情報:

• In Copyright
  

  This is the peer reviewed version of the following article: Colin Aristide, Imoto Kenta, Yoshikiyo Marie, Namai Asuka, Nishino Masamichi, Miyashita Seiji, Mallah Talal, Ohkoshi Shin-ichi, Eur. J. Inorg. Chem., 2025, 28, e202500378, which has been published in final form at https://doi.org/10.1002/ejic.202500378. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited.

キーワード: molecule-based magnet, spin dynamics calculations, stochastic Landau–Lifshitz–Gilbert model

刊行年月日: 2025-10-07

出版者: Wiley

掲載誌:

• European Journal of Inorganic Chemistry (ISSN: 10990682) vol. 28 issue. 31 e202500378

研究助成金:

• JSPS 24K01332

原稿種別: 著者最終稿 (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.5932

公開URL: https://doi.org/10.1002/ejic.202500378

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更新時刻: 2026-04-30 12:01:11 +0900

MDRでの公開時刻: 2026-10-07 08:23:07 +0900