硅团簇Sin (10 ≤ n ≤ 20)的密度泛函理论研究
Study on the Silicon Clusters Sin (10 ≤ n ≤ 20) by Density Functional Method
DOI: 10.12677/MP.2018.85027, PDF,    科研立项经费支持
作者: 薛 美*, 赵 昕, 李秀珍, 刘 锦：泰山医学院，山东 泰安
关键词: 硅团簇；密度泛函；几何结构；Silicon Cluster； Density Functional； Geometry
摘要: 用密度泛函理论对Sin (10 ≤ n ≤ 20)团簇的稳定几何构型、电子结构和成键特性进行了系统的理论研究。结果表明当n < 16时，团簇结构中的扁长结构在占主导地位，原子倾向于躺在表面而不是内部；当n ≥ 17时，出现了具有核心原子的类似球形结构。结合能值随着团簇大小的增大而增加，HOMO-LUMO间隙随着团簇尺寸的增加而减小。
Abstract: A systematic theoretical study on the stable geometry, electronic structure and bonding properties of Sin (10 ≤ n ≤ 20) clusters was carried out by density functional theory. The results show that when n < 16, the long-length structure in the cluster structure is dominant, and the atoms tend to lie on the surface rather than the inside; when n ≥ 17, a spherical structure with a core atom appears. The binding energy value increases as the cluster size increases, and the HOMO-LUMO gap decreases as the cluster size increases.
文章引用：薛美, 赵昕, 李秀珍, 刘锦. 硅团簇Sin (10 ≤ n ≤ 20)的密度泛函理论研究[J]. 现代物理, 2018, 8(5): 253-258. https://doi.org/10.12677/MP.2018.85027

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