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首页> 外文期刊>ACS nano >M Si_(20)H_(20) aggregates: From simple building blocks to highly magnetic functionalized materials
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M Si_(20)H_(20) aggregates: From simple building blocks to highly magnetic functionalized materials

机译:M Si_(20)H_(20)聚集体:从简单的构造块到高磁性的功能化材料

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摘要

Density-functional theory based global geometry optimization is used to scrutinize the possibility of using endohedrally doped hydrogenated Si clusters as building blocks for constructing highly magnetic materials. In contrast to the known clathrate-type facet-sharing, the clusters exhibit a predisposition to aggregation through double Si-Si bridge bonds. For the prototypical CrSi _(20)H_(20) cluster we show that reducing the degree of hydrogenation may be used to control the number of reactive sites to which other cages can be attached, while still preserving the structural integrity of the building block itself. This leads to a toolbox of CrSi_(20)H _(20-2n) monomers with different number of double "docking sites", that allows building network architectures of any morphology. For (CrSi_(20)H_(18))_2 dimer and [CrSi_(20)H _(16)](CrSi_(20)H_(18))_2 trimer structures we illustrate that such aggregates conserve the high spin moments of the dopant atoms and are therefore most attractive candidates for cluster-assembled materials with unique magnetic properties. The study suggests that the structural completion of the individual endohedral cages within the doubly bridge bonded structures and the high thermodynamic stability of the obtained aggregates are crucial for potential synthetic polimerization routes via controlled dehydrogenation.
机译:使用基于密度泛函理论的全局几何优化来研究使用内掺氢的氢化硅团簇作为构建高磁性材料的基础材料的可能性。与已知的包合物型刻面共享相反,这些簇表现出易于通过双Si-Si桥键聚集的倾向。对于典型的CrSi _(20)H_(20)团簇,我们表明降低氢化程度可用于控制可与其他笼连接的反应位点的数量,同时仍保留构件本身的结构完整性。这导致了具有不同数量的双“对接位点”的CrSi_(20)H_(20-2n)单体的工具箱,该工具箱允许构建任何形态的网络体系结构。对于(CrSi_(20)H_(18))_ 2二聚体和[CrSi_(20)H _(16)](CrSi_(20)H_(18))_ 2三聚体结构,我们说明了这样的聚集体保留了高的自旋矩。掺杂原子,因此是具有独特磁性的簇组装材料的最有吸引力的候选物。研究表明,双桥键合结构内单个内膜笼的结构完成以及所获得聚集体的高热力学稳定性对于通过受控脱氢的潜在合成聚合反应途径至关重要。

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