Probing the effects of lithium doping on structures, properties, and stabilities of magnesium cluster anions  

作　　者：张小义 赵亚儒 李红星 成凯格 刘子锐 刘芷萍 何航 Xiao-Yi Zhang;Ya-Ru Zhao;Hong-Xing Li;Kai-Ge Cheng;Zi-Rui Liu;Zhi-Ping Liu;Hang He(College of Physics and Optoelectronics Technology,Baoji University of Arts and Sciences,Baoji 721016,China)

机构地区：[1]College of Physics and Optoelectronics Technology,Baoji University of Arts and Sciences,Baoji 721016,China

出　　处：《Chinese Physics B》2023年第6期395-403,共9页中国物理B（英文版）

基　　金：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);the Innovation Training Program for College Students of Baoji University of Arts and Sciences(Grant No.20191XJ087)。

摘　　要：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_(n)^(-)(n=2-11) 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_(n)^(-)clusters are structurally consistent with corresponding Mg clusters anions except for LiMg_(5)^(-)and LiMg_(7)^(-).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_(n)^(-)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_(9)^(-)has prominent stability and can be identified as a magic number cluster.The reason might be that there are both closed-shell 1S^(2)1P^(6)1D^(10)2S^(2) electronic configurations and stronger Li-Mg bonds caused by sp hybridization in the LiMg_(9)^(-)cluster.

关 键 词：LiMg_(n)^(-)clusters crystal structure analysis by particle swarm optimization(CALYPSO) STRUCTURES electronic properties 

分 类 号：O469[理学—凝聚态物理]