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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Electrically switchable magnetic exchange in the vibronic model of linear mixed valence triferrocenium complex
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Electrically switchable magnetic exchange in the vibronic model of linear mixed valence triferrocenium complex

机译：线性混合价三羰烯络合物的振动模型中的电切换磁交换

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In this article, we report our development of a vibronic model for the electric-field control of antiferromagnetic superexchange in the mixed-valence (MV) triferrocenium complex Fe ~(III) –Fe ~(II) –Fe ~(III) proposed as a possible candidate for the molecular implementation of a quantum logic gate. Along with the electronic interactions, such as electron transfer between the iron ions in different oxidation degrees and Coulomb repulsion of the extra holes, the proposed model of the triferrocenium complex also takes into account the vibronic coupling as an inherent ingredient of the problem of mixed valency. The latter is described by the conventional Piepho–Krauzs–Shatz (PKS) model adapted to the linear disposition of the redox sites in the trimeric Fe ~(III) –Fe ~(II) –Fe ~(III) complex, which gives a clear insight into the degree of delocalization in mixed-valence compounds. By introducing symmetry adapted molecular vibrations composed of the local “breathing” displacements, the three-mode vibronic problem is reduced to a two-mode problem involving interaction with the even and odd molecular vibrations of the linear centrosymmetric complex. The vibronic coupling was shown to play a key role in the degree of localization of the two holes among the three iron centers. This was shown to produce a pronounced influence on the electric-field dependences of the electronic-density distributions and electrically switchable magnetic exchange in the considered linear triferrocenium complex. In particular, it was shown that the vibronic coupling significantly influences the field-induced stepwise transformation Fe ~(III) –Fe ~(II) –Fe ~(III) ? Fe ~(III) –Fe ~(III) –Fe ~(II) , increasing the abruptness of the field dependencies of the singlet–triplet gap and the hole densities, which are of primary importance for the switching function.
机译：在本文中，我们报告了我们在混合价（MV）三十二烷基络合物Fe〜（III）-FE〜（III）所提出的〜（iii）中的反铁磁体超速的电磁模型的开发用于量子逻辑门的分子实现的可能候选者。随着电子相互作用，例如在不同氧化度的铁离子之间的电子传递和额外孔的库仑排斥，三十甲骨综合体的所提出的模型也考虑了振动偶联作为混合贵友问题的固有成分。后者是由常规的百分点-Krauzs-shatz（PKS）模型描述，适用于三聚〜（III）-Fe〜（iii）-fe〜（iii）复合物中的氧化还原位点的线性布置，这给了一个清楚地洞察混合价化合物中的临床程度。通过引入由本地“呼吸”位移组成的对称性分子振动，三型接收问题减少到涉及与线性亚摩性复合物的均匀分子振动相互作用的双模问题。振动耦合显示在三个铁中心之间的两个孔的定位程度中起关键作用。这显示出对所考虑的线性三羰基络合物中的电子密度分布的电场依赖性和电切换磁交换产生明显的影响。特别地，结果表明，振动偶联显着影响现场衔接逐步转化Fe〜（III）-Fe〜（II）-Fe〜（III）？ Fe〜（iii）-fe〜（iii）-fe〜（ii），提高单次三态间隙的突出场依赖性和孔密度，这对切换功能具有主要重要性。

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