Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, INF, Heidelberg, Germany.
Phys Rev Lett. 2011 Sep 23;107(13):133401. doi: 10.1103/PhysRevLett.107.133401. Epub 2011 Sep 19.
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.
与单个原子不同，原子范德华团簇可以形成稳定的阴离子，其中由于与团簇电子的长程相关，过剩电子被束缚。我们报告了对氙团簇的广泛全电子多体从头计算研究。研究并比较了团簇的三维、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氙原子的最小数量为 5，与团簇的维度无关。我们提供了所有维度中由 5、6 和 7 个原子组成的团簇的电子亲和能，并发现平面团簇形成最稳定的阴离子。计算并分析了过剩电子的 Dyson 轨道。
