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
DOI: 10.12677/MP.2021.113006, PDF,    科研立项经费支持
作者: 彭从一, 马 磊*, 和一鸣, 王文杰：成都理工大学地球物理学院，四川 成都；马丽：吉利学院汽车工程学院，四川 成都
关键词: AlP团簇；密度泛函理论；结构与性质；AlP Cluster； Density-Functional Theory； Structure and Properties
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。
Abstract: 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.
文章引用：彭从一, 马磊, 马丽, 和一鸣, 王文杰. AlnPn (n = 2~9)团簇结构与性质的理论研究[J]. 现代物理, 2021, 11(3): 41-51. https://doi.org/10.12677/MP.2021.113006

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