相对论密度泛函研究YSi_n±（n=1-6）离子团簇  

Relativistic density functional study on charged YSin±（n=1-6） clusters

作　　者：杨阿平[1] 李东明[1] 甄艳坤[1] 田珊珊[2] 郭平[3] 

机构地区：[1]西安石油大学理学院,西安710065 [2]西安建筑科技大学理学院,西安710055 [3]西北大学物理学院,西安710069

出　　处：《原子与分子物理学报》2016年第6期1002-1010,共9页Journal of Atomic and Molecular Physics

基　　金：陕西省教育厅专项科研计划项目(2013JK0630)

摘　　要：运用广义梯度近似的相对论密度泛函方法对带电荷的YSi_n±（n=1-6）团簇的几何结构、稳定性、电子和成键特性进行了系统的研究.与相应的中性YSin团簇相比,除了YSi＋4和YSi＋5之外,YSi_n±团簇基本都保持了YSin中性团簇的结构框架,这与对垂直和绝热电离能的分析结果本质上是一致的;同时,大多数离子团簇的稳定性都有明显增强,其中YSi_n±（n=2和5）团簇比其相邻团簇的稳定性更强.电荷布局分析表明电荷将对Y与Sin框架之间的电荷转椅量有明显影响.HOMO-LUMO能隙研究表明：带电的YSin团簇比其中性团簇的化学稳定性更强.The equilibrium geometries,electronic configurations,stabilities and vibrational properties of YSin（n= 1-6） clusters have been investigated via a relativistic density functional theory with the generalized gradient approximation.Our calculations reveal that the most stable structure of YSin（n = 1-6） clusters basically keeps the analogous frameworks as the pure Sin ＋ 1clusters,which are confirmed by the calculated AIP and VIP; both the binding and fragmentation energies suggest that YSi3 and YSi5have enhanced stability. Charge transfer between Y and Sinframeworks is found to be affected obviously by the extra charge. HOMO-LUMO gaps indicate that the chemical stabilities of charged YSinclusters are stronger than their neutral counterparts.

关 键 词：YSi±n离子团簇 几何结构 稳定性 电荷布局 HOMO-LUMO能隙 

分 类 号：O561.1[理学—原子与分子物理]