Abstract Bimetallic clusters have aroused tremendous interest because the property changes like structure, size, and composition have occurred. Herein, a structural search of the global minimum for anionic LiMg (-11) clusters is performed using an efficient crystal structure analysis by particle swarm optimization (CALYPSO) structural searching program with subsequent density functional theory (DFT) calculations. A great variety of low energetic isomers are converged, and the most stable ones are confirmed by comparing their total energy of each size. It is found that the LiMg clusters are structurally consistent with corresponding Mg clusters anions except for LiMg and LiMg. In all the doped clusters, the Li atom prefers to occupy the convex position. Simulated photoelectron spectra (PES), Infrared (IR), and Raman spectra of LiMg could be used as an essential evidence for identifying cluster structures experimentally in the future. Stability study reveals that a tower-like structure of LiMg has prominent stability and can be identified as a magic number cluster. The reason might be that there are both closed-shell 1S1P1D2S electronic configurations and stronger Li-Mg bonds caused by sp hybridization in the LiMg cluster.
Received: 24 October 2022
Revised: 14 February 2023
Accepted manuscript online: 17 March 2023
PACS:
61.46.Bc
(Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11404008), the Innovation Training Program for College Students of Shanxi Province of China (Grant No. S201910721061), and the Innovation Training Program for College Students of Baoji University of Arts and Sciences (Grant No. 20191XJ087).
Xiao-Yi Zhang(张小义), Ya-Ru Zhao(赵亚儒), Hong-Xing Li(李红星), Kai-Ge Cheng(成凯格), Zi-Rui Liu(刘子锐), Zhi-Ping Liu(刘芷萍), and Hang He(何航) Probing the effects of lithium doping on structures, properties, and stabilities of magnesium cluster anions 2023 Chin. Phys. B 32 066102
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