原子与分子物理学报Issue(1)：79-85,7.DOI:10.3969/j.issn.1000-0364.2015.01.012
(HgSe)n(n=1~6)团簇结构和性质的密度泛函研究
Density functional study on the structures and properties of (HgSe) n(n=1~6) clusters
摘要
Abstract
This work reports the structure optimization, the natural key atomic orbital and frequency calculations of (HgSe)n(n=1-6)clusters by using the LANL2DZ pseudo-potential basis sets in B3LYP method. The re-lated properties of (HgSe)n(n=1 ~6)clusters ground states,such as balance geometric structures, electronic states, vertical ionization potential, vertical electron affinities potential,dipole moment,three basic thermodynam-ic functions and etc. ,have been got, Furthermore, the geometric configurations, atomic net charge distribution, frontier molecular orbital characteristics of the troupe cluster are analysed systemically. The results show that:the ground state structure of (HgSe)2 is planar quadrilaterals,(HgS)n(n=3~6) is the cage-like structure,And the stable order is ( HgSe ) 5 > ( HgSe ) 4 > ( HgSe ) 6 > ( HgSe ) 2 > HgSe > ( HgSe ) 3 , the polarity order is ( HgSe ) 4 > HgSe > ( HgSe ) 3 > ( HgSe ) 5 >( HgSe ) 6 > ( HgSe ) 2 . The space structure of ( HgSe ) 6 and (HgSe)2 moleculars have good symmetry. The system of (HgSe)n(n=1-6) clusters has some good active sites of electron donor and acceptor. With the increase of, the orbital delocalization phenomenon becomesobvious, which is helpful to the electron transfer and electrical conductivity.关键词
(HgSe)n(n=1~6)团簇/结构性质Key words
(HgSe)n(n=1~6) cluster/Structure and properties分类
数理科学引用本文复制引用
肖建云,谭鹏,张美洲,刘信平..(HgSe)n(n=1~6)团簇结构和性质的密度泛函研究[J].原子与分子物理学报,2015,(1):79-85,7.基金项目
学校大学生科研训练计划项目(2013Z104) （2013Z104）
湖北省高校应用化学战略性新兴产业人才培养计划项目 （）
湖北省教育厅重点项目(D20122903) （D20122903）
