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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >The origin of the antiferromagnetic behaviour of the charge-transfer compound (HMTTF)[Ni(mnt)(2)]
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The origin of the antiferromagnetic behaviour of the charge-transfer compound (HMTTF)[Ni(mnt)(2)]

机译：电荷转移化合物（HMTTF）[Ni（mnt）（2）]的反铁磁行为的起源

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摘要

The charge-transfer (HMTTF)[Ni(mnt)(2)] material (1) was the first mixed-stack compound reported to present ferromagnetic (FM) interactions between the donor (D) and acceptor (A) units within each mixed-stack. Despite the presence of a dominant FM interaction, its magnetic susceptibility curve, chi(T), corresponded to that of an antiferromagnetic (AFM) compound at low temperatures, a fact that was tentatively explained in terms of a FM-to-AFM magnetic transition. In this work, the First-Principles Bottom-Up procedure has been applied to rationalize the magnetic properties of 1. The results presented herein indicate the presence of up to five sizeable J(AB) magnetic exchange interactions (26.0, -1.7, 1.9, 0.1, and -99.3 cm(-1)) that create a complex 2D magnetic network. This magnetic topology not only produces a calculated chi(T) curve that is in excellent agreement with the experimental measurements, but also allows us to understand the magnetic behaviour of 1, in the full range of temperatures, solely in terms of the different Boltzmann population of diamagnetic and paramagnetic spin states as the temperature changes. Our data thus provide a plausible explanation for the AFM behaviour of 1 at low temperatures that does not involve a phase transition.
机译：电荷转移（HMTTF）[Ni（mnt）（2）]材料（1）是第一种混合堆叠化合物，据报道在每种混合气体中施主（D）和受主（A）单元之间均呈现铁磁（FM）相互作用-堆栈。尽管存在主要的FM相互作用，但其磁化率曲线chi（T）对应于低温下的反铁磁（AFM）化合物的磁化率曲线，这一事实暂定用FM到AFM的磁跃迁来解释。 。在这项工作中，已应用“第一原理自下而上”过程来合理化1的磁性能。本文给出的结果表明存在多达五个可观的J（AB）磁性交换相互作用（26.0，-1.7、1.9， 0.1和-99.3 cm（-1））创建复杂的2D磁网络。这种磁拓扑不仅产生与实验测量值非常吻合的计算的chi（T）曲线，而且使我们能够仅根据不同的玻耳兹曼数来了解1在整个温度范围内的磁行为。温度变化时反磁和顺磁自旋态的变化因此，我们的数据为低温下不涉及相变的1的AFM行为提供了合理的解释。

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