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
刘帅志 1崔淑琦 2燕新杰 1张颖堃 1陶俊龙 1李成刚 3崔颍琦 1邵琴琴1
作者信息
- 1. 郑州师范学院物理与电子工程学院, 郑州 450041
- 2. 武昌理工学院通适素质教育学院, 武昌 430223
- 3. 郑州师范学院物理与电子工程学院, 郑州 450041;郑州大学化工学院, 郑州 450001
- 折叠
摘要
结合卡利普索结构预测程序和密度泛函理论的第一性原理计算,详细研究了M2(M=Li,Na,K)掺杂B-20 团簇体系的几何结构、电子、热力学和光谱特性.结构分析表明,碱金属原子的掺杂完全改变了原B-20 团簇几何结构.Li2B-20 和Na2B-20 团簇的全局极小结构拥有相似几何构型,结构由一个管(两个B9环包含两个B)和管异侧的两个M原子构成.K2B-20 团簇的全局极小结构为高对称性的管状结构,掺杂的两个K原子分居两个B10环构成管的两侧.基于上述全局极小结构,分析了体系的电子特性(电荷转移和磁性)和热力学特性(定容热容和标准熵).最后,基于Multiwfn程序,拟合出了体系的光电子能谱、红外和拉曼光谱.本文工作为M2B-20(M=Li,Na,K)团簇的实验和理论研究提供了指导和帮助.
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引用本文复制引用
基金项目
国家自然科学基金(11904328)
国家自然科学基金(12104416)
河南省大学生创新创业训练计划(S202312949011)
郑州师范学院本科教学改革研究项目(JXGG-20773)
出版年
2024
国家科技期刊平台
NSTL
万方数据