# A Nonequilibrium Atomic‐Scale Simulation for Time‐Evolutional Spin Dynamics of a Radical Bridged Trinuclear Ni(II) Complex

https://mdr.nims.go.jp/datasets/c315ce5a-c098-4828-b6ac-494df298598f

## File

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## Id

c315ce5a-c098-4828-b6ac-494df298598f

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-11-27T02:10:02.701096Z

## Updated at

2026-04-30T03:01:11.491392Z

## Published at

2026-10-06T23:23:07.776615Z

## Doi

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

## First published url

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

## Date published

2025-10-07

## Recorded date published

2025-11

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: A Nonequilibrium Atomic‐Scale Simulation for Time‐Evolutional Spin Dynamics
    of a Radical Bridged Trinuclear Ni(II) Complex
  title_type: original
  lang: en

## Description

- description: 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.
  description_type: abstract
  lang: und

## Creator

- name: Aristide Colin
  role: author
- name: Kenta Imoto
  role: author
  orcid: https://orcid.org/0000-0002-6764-2484
- name: Marie Yoshikiyo
  role: author
  orcid: https://orcid.org/0000-0003-4929-5658
- name: Asuka Namai
  role: author
  orcid: https://orcid.org/0000-0001-6200-6326
- name: Masamichi Nishino
  role: author
  orcid: https://orcid.org/0000-0002-2060-2303
- name: Seiji Miyashita
  role: author
- name: Talal Mallah
  role: author
  orcid: https://orcid.org/0000-0002-9311-3463
- name: Shin‐ichi Ohkoshi
  role: author
  orcid: https://orcid.org/0000-0001-9359-5928

## Contact agent



## Publisher

organization: Wiley

## Managing organization



## Keyword

- subject: molecule-based magnet
  schema: not_defined
- subject: spin dynamics calculations
  schema: not_defined
- subject: stochastic Landau–Lifshitz–Gilbert model
  schema: not_defined

## Rights

- description: '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.'
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2025-10-07
end_date: 2026-10-07

## Journal

- title: European Journal of Inorganic Chemistry
  issn: '10990682'
  volume: '28'
  issue: '31'
  article_number: e202500378

## Conference



## Related item



## Funding

- identifier: 24K01332
  funder_name: JSPS

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