AlnPn (n = 2~9)团簇结构与性质的理论研究  

Theoretical Study on the Structure and Properties of AlnPn (n = 2~9) Clusters

作　　者：彭从一 马磊 马丽 和一鸣 王文杰 

机构地区：[1]成都理工大学地球物理学院,四川 成都 [2]吉利学院汽车工程学院,四川 成都

出　　处：《现代物理》2021年第3期41-51,共11页Modern Physics

摘　　要：团簇的结构和稳定性具有明显的尺寸效应,研究其性质有助于人们对物质有更深入的认识。通过结构搜索结合密度泛函方法,我们系统地研究了AlnPn (n = 2~9)团簇的结构、稳定性和电子性质。随着尺寸的增大,AlP团簇逐渐接近笼状结构,AlP团簇中Al原子和P原子之间交替成键,稳定性增强,Al原子和P原子间的相互作用逐渐减弱。能隙研究表明AlnPn (n = 2~9)团簇表现为半导体性质。Al-P原子之间的电荷转移比Al-Al和P-P间更强,表现出离子性质。成键分析表明,Al-P之间有较强的共价相互作用。The structure and stability of clusters have prominent size effects, and studying their properties is helpful for people to have a deeper understanding of matter. The structures, stability and electronic properties of AlnPn (n = 2~9) clusters were systematically studied by structure search based on density-functional theory. With the increase of the cluster size, the AlP clusters gradually approach the cage structures, the alternating bonding between Al and P atoms in AlP clusters, the stability of the clusters increases, and the interaction between Al and P atoms decreases. The AlnPn (n = 2~9) clusters exhibit semiconductor properties. The charge transfer between Al-P atoms is stronger than that between Al-Al and P-P atoms, showing ionic properties. Bonding analyses show that there is a strong covalent interaction between Al and P atoms.

关 键 词：半导体性质 密度泛函方法 笼状结构 团簇结构 电荷转移 结构搜索 

分 类 号：G63[文化科学—教育学]