原子与分子物理学报2013，Vol.30Issue(1)：97-102,6.DOI:10.3969/j.issn.1000-0364.2013.01.015
EumSin(m＝1～2,n＝1～8)团簇结构和性质的密度泛函理论研究
Density functional theorystudy on the structures and properties of EumSin (m=1～2,n＝1～8) clusters
摘要
Abstract
The ground state geometry structure of the Eu2Sin (n= 1～7) clusters are investigated using the generalized gradient approximation(GGA) under the density functional theory framework. We calculated the binding energy per atom(Eb), the second-order difference of energies, the gap between the highest occupy orbit(HOMO) and the lowest unoccupy orbit(LUMO). Comparing with the related data of the existing EuSin(n = 2 ～ 8) clusters, our results implied that single Eu atom doped Si clusters are more stable than double Eu and the EuSi3 , EuSi6, Eu2Si4 are more stable than corresponding neighboring clusters. Additionally, the energy gap of EumSin (m=1～2, n=1～ 8) clusters oscillate with the increase of the total number of atoms and the reason is that the hybridization of s orbital of Si atom with p orbital of Eu atom according to the density of states.关键词
团簇/稳定结构/密度泛函理论/态密度Key words
clustes/ stable structure/ density functional theory/ density of states分类
数理科学引用本文复制引用
孙凌涛,石东平,代武春,肖绪洋,夏继宏..EumSin(m＝1～2,n＝1～8)团簇结构和性质的密度泛函理论研究[J].原子与分子物理学报,2013,30(1):97-102,6.基金项目
重庆市教委科学技术研究项目(KJ111206) （KJ111206）
