硅团簇Sin10≤n≤20的密度泛函理论研究.PDFVIP

Modern Physics 现代物理, 2018, 8(5), 253-258 Published Online September 2018 in Hans. /journal/mp /10.12677/mp.2018.85027 Study on the Silicon Clusters Sin (10 ≤ n ≤ 20) by Density Functional Method * Mei Xue , Xin Zhao, Xiuzhen Li, Jin Liu Taishan Medical University, Tai’an Shandong th th th Received: Aug. 28 , 2018; accepted: Sep. 10 , 2018; published: Sep. 17 , 2018 Abstract A systematic theoretical study on the stable geometry, electronic structure and bonding proper- ties 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 ap- pears. The binding energy value increases as the cluster size increases, and the HOMO-LUMO gap decreases as the cluster size increases. Keywords Silicon Cluster, Density Functional, Geometry 硅团簇Sin (10 ≤ n ≤ 20)的密度泛函理论研究 * 薛 美 ，赵 昕，李秀珍，刘 锦 泰山医学院，山东 泰安 收稿日期：2018年8月28 日；录用日期：2018年9月10 日；发布日期：2018年9月17 日 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。 *通讯作者。 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. DOI: 10.12677/mp.2018.85027 薛美 等 关键词 硅团簇，密度泛函，几何结构 Copyright © 2018 by authors and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Open Access 1. 引言 团簇通常被视为原子演变为宏观物质的过渡状态，团簇的物理和化学性质取决于它的尺寸[1]。硅半