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The Pauli principle and the confinement of electron pairs in a double well: Aspects of electronic bonding under pressure

机译:双倍孔中电子对的禁闭:压力下电子粘合的方面

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It has become recently clear that chemical bonding under pressure is still lacking guiding principles for understanding the way electrons reorganize when their volume is constrained. As an example, it has recently been shown that simple metals can become insulators (aka electrides) when submitted to high enough pressures. This has lead to the general believe that (alpha)a fundamental yet empirically useful understanding of how pressure alters the chemistry of the elements is lacking" [R. J. Hemley, High Pressure Res. 30, 581 (2010)]. In this paper, we are interested in studying the role that the Pauli principle plays on the localization/delocalization of confined noninteracting electrons. To this end, we have considered the simple case of a 1-dimensional (1-D) double well as a confining potential, and the Electron Localization Function (ELF) has been used to characterize the degree localization/delocalization of the systems of noninteracting electrons. Then, we have systematically studied the topology of the ELF as a function of the double well parameters (barrier eight and wells distance) and of the number of electrons. We have found that the evolution of the ELF distributions has a good correspondence with the evolution of chemical bonding of atomic solids under pressure. Published under license by AIP Publishing.
机译:最近清楚的是,压力下的化学粘合仍然缺乏了解电子在其体积受约束时重新组织的方式引导原则。作为一个例子,最近已经表明,当提交足够高的压力时,简单的金属可以成为绝缘体(AKA电力)。这导致了一般认为(alpha)对压力改变压力的基本且经验有用的理解缺乏的压力缺乏“[RJ Hemley,高压Res。30,581(2010)]。在本文中,我们有兴趣研究Pauli原理在狭窄的非交互电子的本地化/删除化上发挥的作用。为此,我们已经考虑了一个简单的1维(1-D)双良好的简单情况,以及限制潜力,以及电子定位函数(ELF)已被用于表征非交互式电子系统的程度定位/临近化。然后,我们系统地研究了ELF的拓扑作为双阱参数(屏障八个和井距离)和电子的数量。我们已经发现,ELF分布的演变与在压力下的原子固体的化学键的演变具有良好的对应关系。通过AI的许可发布p发布。

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