磁存储和分子自旋电子学中顺磁分子的建模和检验的思考

IF 7.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Chemical Science Pub Date : 2025-10-09 DOI:10.1039/d5sc90219c

Mihail Atanasov, Shashank Vittal Rao, Frank Neese

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引用次数: 0

摘要

顺磁分子具有磁矩的优选方向（磁各向异性，单分子磁体，smm），在数据存储和量子计算机（q位）等电子设备中非常有前途。2013年，作者发表了两篇关于伪线性核心的FeIIX2的论文（J. M. Zadrozny， M. Atanasov， A. M. Bryan， C.-Y.）。林，b.d. Rekken, p.p. Power， F. Neese和J. R. Long, Chem。科学。J. M. Zadrozny， J. R. Long和F. Neese，化学，2013,4,125-138,https://doi.org/10.1039/C2SC20801F。科学。， 2013,4, 139-156, https://doi.org/10.1039/C2SC21394J)。将计算工具与从头计算配体场理论相结合，制定了设计原则，以便在其后期合成之前提供SMM的预测。这些努力产生了具有磁性各向异性的线性CoIIC2 SMM，这是3d配合物的最大可能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

A reflection on modelling and examination of paramagnetic molecules for magnetic storage and molecular spintronics

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A reflection on modelling and examination of paramagnetic molecules for magnetic storage and molecular spintronics

Paramagnetic molecules featuring preferred orientation of their magnetic moments (magnetic anisotropy, single-molecule magnets, SMMs) are quite promising candidates for use in electronic devices like data storage and quantum computers (q-bits). In 2013, the authors published two papers on Fe^IIX₂ with pseudolinear cores (J. M. Zadrozny, M. Atanasov, A. M. Bryan, C.-Y. Lin, B. D. Rekken, P. P. Power, F. Neese, and J. R. Long, Chem. Sci., 2013, 4, 125–138, https://doi.org/10.1039/C2SC20801F and M. Atanasov, J. M. Zadrozny, J. R. Long and F. Neese, Chem. Sci., 2013,4, 139–156, https://doi.org/10.1039/C2SC21394J). Combining computational tools with ab initio ligand field theory, design principles have been formulated to afford predictions of SMM prior to their later synthesis. These efforts resulted in a linear Co^IIC₂ SMM with magnetic anisotropy, the maximum possible for a 3d complex.

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来源期刊

Chemical Science CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

14.40

自引率

4.80%

发文量

1352

审稿时长

2.1 months

期刊介绍： Chemical Science is a journal that encompasses various disciplines within the chemical sciences. Its scope includes publishing ground-breaking research with significant implications for its respective field, as well as appealing to a wider audience in related areas. To be considered for publication, articles must showcase innovative and original advances in their field of study and be presented in a manner that is understandable to scientists from diverse backgrounds. However, the journal generally does not publish highly specialized research.