第一性原理对M@B_(12)N_(12)(M=Sc-Zn)团簇结构和性质的研究  

First-principles study of geometry structures and properties of M@B_(12)N_(12)(M=Sc-Zn)clusters

作　　者：张颂[1] 程露 吴学科[1] ZHANG Song;CHENG Lu;WU Xue-Ke(School of Science,Kaili University,Kaili 556011,China)

机构地区：[1]凯里学院理学院,凯里556011

出　　处：《原子与分子物理学报》2025年第4期93-99,共7页Journal of Atomic and Molecular Physics

基　　金：凯里学院校级规划重点课题(2023XJGHZD009)。

摘　　要：利用基于密度泛函理论的第一性原理对M@B_(12)N_(12)(M=Sc-Zn)团簇的几何、电子结构,电偶极性和红外吸收光谱进行详细的研究.结果显示:当B_(12)N_(12)团簇内嵌过渡金属原子后,虽然结构稳定性稍稍降低,但其化学活性得到提高,摩尔体积明显增大.过渡金属原子与B_(12)N_(12)结合的过程中,除Cu和B原子外,剩余金属与N原子的Mulliken电荷出现负值.另外,金属原子的加入,不仅增加电偶极矩和极化率的值,还促使其红外吸收光谱发生红移.The geometric and electronic structures,electric dipole properties and infrared absorption spectra of M@B_(12)N_(12)(M=Sc-Zn)clusters have been investigated in detail by using the first principles of density functional theory.The results show that although the structural stability of B_(12)N_(12) clusters is slightly reduced,the chemical activity of B_(12)N_(12) clusters is improved,and the molar volume is obviously increased after embedding transition metal atoms.During the binding process of transition metal atoms with B_(12)N_(12) cluster,except for Cu and B atoms,the Mulliken charges of the remaining metals and the N atoms appear negative values.In addition,the addition of metal atoms not only increases the values of electric dipole moment and polarizability,but also causes the infrared absorption spectrum to redshift.

关 键 词：团簇 结构 性质 第一性原理 

分 类 号：O561[理学—原子与分子物理]