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Nanomaterials design for super-degenerate electronic state beyond the limit of geometrical symmetry

机译:超越几何对称性极限的超简并电子态的纳米材料设计

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Spherical atoms have the highest geometrical symmetry. Due to this symmetry, atomic orbitals are highly degenerate, leading to closed-shell stability and magnetism. No substances with greater degrees of degeneracy are known, due to geometrical limitations. We now propose that realistic magnesium, zinc, and cadmium clusters having a specific tetrahedral framework possess anomalous higher-fold degeneracies than spherical symmetry. Combining density functional theory calculations with simple tight-binding models, we demonstrate that these degeneracies can be attributed to dynamical symmetry. The degeneracy condition is fully identified as an elegant mathematical sequence involving interatomic parameters. The introduction of dynamical symmetry will lead to the discovery of a novel category of substances with super-degenerate orbitals.
机译:球形原子具有最高的几何对称性。由于这种对称性,原子轨道高度退化,从而导致闭壳稳定性和磁性。由于几何学上的限制,尚无具有更高简并度的物质。现在,我们提出具有特定四面体骨架的现实镁,锌和镉簇具有比球形对称性更高的异常高倍简并性。结合密度泛函理论计算与简单的紧束缚模型,我们证明了这些简并性可以归因于动力学对称。简并条件被完全识别为涉及原子间参数的优雅数学序列。动态对称性的引入将导致发现具有超简并轨道的新型物质。

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