过渡金属掺杂硼团簇几何结构、电子及热力学特性研究  

Study on Geometric Structures,Electronic and Thermodynamics Properties of Transition Metal Doped Boron Clusters

作　　者：李成刚 崔颍琦 田浩 邵琴琴 张洁 申梓刚 任保增[2] Li Chenggang;Cui Yingqi;Tian Hao;Shao Qinqin;Zhang Jie;Shen Zigang;Ren Baozeng(College of Physics and Electronic Engineering,Zhengzhou Normal University,Zhengzhou 450044,China;School of Chemical Engineering and Energy,Zhengzhou University,Zhengzhou 450001,China;Academic Affairs office,Zhengzhou Normal University,Zhengzhou 450044,China)

机构地区：[1]郑州师范学院物理与电子工程学院,河南郑州450044 [2]郑州大学化工与能源学院,河南郑州450001 [3]郑州师范学院教务处,河南郑州450044

出　　处：《南京师大学报（自然科学版）》2022年第4期35-42,共8页Journal of Nanjing Normal University(Natural Science Edition)

基　　金：国家自然科学基金项目(11904328,12104416);河南省高等学校青年骨干教师培养计划项目(2018GGJS163);郑州师范学院青年骨干教师培养计划项目(QNGG-211361);郑州师范学院本科教学改革研究项目(JXGG-20773);郑州师范学院优秀基层教学组织建设项目(物理与电子工程学院物理学教研室).

摘　　要：基于卡里普索结构预测程序,在密度泛函理论PBE0/6-311+G(d)水平下对MB_(18)^(-)(M=V,Cr,Mn,Fe)团簇的几何结构、电子及热力学特性进行了系统研究.结构优化发现,MB_(18)^(-)(M=V,Cr和Mn)的基态为顶端带有B_(2)单元的管型结构(C_(2)v,C_(s)和C_(s)点群对称),FeB_(18)^(-)的基态呈现鼓型结构(C_(2)点群对称).在此结构基础上,分析了体系的电荷转移、磁性和键级等电子特性.此外,拟合出了体系的光电子能谱、红外和拉曼光谱,并对主要特征峰进行了归属分析.最后,分析了体系的热力学特性,讨论了温度对热力学参数的影响.Based on the CALYPSO searching method and density functional theory,the geometric structures,electronic and thermodynamic properties are investigated systemically at the PBE0/6-311+G(d)level for MB_(18)^(-)(M=V,Cr,Mn,Fe)clusters.Structural searching found that a metal-centred tubular with a B_(2) unit over the B_(18) drum is the global minimum for MB_(18)^(-)(M=V,Cr,Mn)clusters with C_(2)v,C_(s) and C_(s) point symmetry.However,FeB_(18)^(-) with C_(2) symmetry exhibits a drum-shaped structure.Based on the lowest energy structures,the electronic properties are analyzed by calculating the charge transfer,magnetic moments and bond order.In addition,the photoelectron spectra,infrared spectra and Raman spectra are predicted and could be used to identify the structures of these isomers from experiments.At last,thermodynamic properties are studied,the temperature dependence of C_(v) and S are discussed for the lowest energy structures of MB_(18)^(-)(M=V,Cr,Mn,Fe)clusters.

关 键 词：密度泛函理论 卡里普索 几何结构 电子特性 热力学特性 

分 类 号：G641.12[文化科学—高等教育学]