文献类型：期刊文献

英文题名：Superatom Orbitals, Orbital Splitting and Structure Prediction of Pure Alkali Metal Clusters

作者：Liu, Jin[1]; Yan, Zhi-Jie[1]; Jin, Yi-Chao[1]; Zhang, Meng[1]

机构：[1] Department of Science, East China University of Science and Technology, Shanghai, China

年份：2022

外文期刊名：arXiv

收录：EI(收录号：20220368429)

语种：英文

外文关键词：Forecasting - Lithium compounds

摘要：Jellium model achieved great success in predicting stable clusters with closed electronic shells and zero spin. In order to explain the stability of open shell clusters, it is necessary to consider the case of non-degenerate energy levels. In this paper the energy levels in nine low-lying Li19 clusters are analysed systematically through superatomic orbital splitting effect. It is found that for originally degenerate orbitals like five 1D orbitals, the more the orbital extends in the direction of the cluster extension, the lower the energy of the orbital becomes. So oblate Li19 clusters have the orbital sequence of 1S2 ? 1P4x/y ? 1P2z ? 1D4xy/x2?y2 ? 2S2 ? 1D4xz/yz ? 1D1z2 , while prolate Li19 clusters have the sequence of 1S2 ? 1P2z ? 1P4x/y ? 1D2z2 ? 1D4xz/yz ? 1D4xy/x2?y2 ? 2S1. This electron configuration is applied to predict the shape and magnetic moment of the alkali metal Lin clusters. The stability of the Li14 cluster can be successfully interpreted in the framework of orbital splitting effect without resorting to the super valence bond (SVB) model, indicating a non-spherical cluster can achieve good stability without meeting the magic number. It is also proposed that the orbital splitting can be used to predict the shape (prolate, oblate or sphere) and magnetic moment of clusters. 11 out of 16 predicted shapes of Lin(n = 3 ? 18) are consistent with the results obtained by the principle of minimum energy. Copyright ? 2022, The Authors. All rights reserved.