四川大学学报（自然科学版）2024，Vol.61Issue(2)：113-120,8.DOI:10.19907/j.0490-6756.2024.024002
团簇M2B-20(M=Li,Na,K)几何结构和特性的第一性原理研究
Geometric structures and properties of M2B-20(M=Li,Na,K)clusters based on first-principles study
摘要
Abstract
The geometric,electronic,thermodynamic and spectral properties of M2(M=Li,Na,K)-doped B-20 cluster systems are studied in detail by using Calypso structure prediction program and first-principles cal-culations of density functional theory.The structural analysis showed that the alkali metal atoms doping sig-nificantly changes the original structures of B-20 cluster.The global minimal structure of Li2B-20 and Na2B-20 are composed of two borons-centered eighteen-membered drum with two M atoms on the both sides.K2B-20 clus-ter constructed by the combination of two ten-member rings showed a tubular geometry with two K atoms lo-cated at two sides of the tube.Based on these structures,some electronic properties including charge transfer and magnetic moments,and thermodynamic properties via the standard molar heat capacity and standard mo-lar thermal entropy were analyzed,respectively.In addition,to provide a theoretical basis for the identifica-tion and confirmation of studied clusters,the PES,IR,Raman spectra with different and meaningful charac-teristic peaks were simulated based on the Multiwfn program.The work in this paper provides guidance and help for the experimental and theoretical study of M2B-20(M=Li,Na,K)clusters.关键词
M2B-20 团簇/卡利普索/几何结构/特性Key words
M2B-20cluster/CALYPSO/Geometric structure/Properties分类
数理科学引用本文复制引用
刘帅志,崔淑琦,燕新杰,张颖堃,陶俊龙,李成刚,崔颍琦,邵琴琴..团簇M2B-20(M=Li,Na,K)几何结构和特性的第一性原理研究[J].四川大学学报（自然科学版）,2024,61(2):113-120,8.基金项目
国家自然科学基金(11904328,12104416) （11904328,12104416）
河南省大学生创新创业训练计划项目(S202312949011) （S202312949011）
郑州师范学院本科教学改革研究项目(JXGG-20773) （JXGG-20773）
