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Anions of Xenon Clusters Bound by Long-Range Electron Correlations

机译:氙原子团的阴离子与远距离电子相关性

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In contrast with the single atom, atomic van der Waals clusters can form stable anions where the excess electron is bound due to long-range correlations with the electrons of the cluster. We report on extensive all-electron many-body ab initio studies on Xe clusters. Three-dimensional, planar, and linear structures of the clusters are investigated and compared. In particular, we find that the minimal number of Xe atoms in the cluster required to form a stable anion is 5 independently of the dimensionality of the cluster. We provide electron affinities for clusters made of 5, 6, and 7 atoms in all dimensions and find that the planar clusters form the most stable anions. The Dyson orbitals of the excess electrons are computed and analyzed.
机译:与单个原子相比,原子范德华簇可以形成稳定的阴离子,在该阴离子中,由于与簇中电子的长期相关性,多余的电子被束缚。我们报告了关于Xe簇的广泛的全电子多体从头算研究。研究和比较了群集的三维,平面和线性结构。特别是,我们发现形成稳定阴离子所需的团簇中Xe原子的最小数目为5,与团簇的维数无关。我们提供了由5个,6个和7个原子组成的各个维度的簇的电子亲和力,并发现平面簇形成了最稳定的阴离子。计算并分析了多余电子的戴森轨道。

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