Os_nN^(0,±)(n=1—6)团簇几何结构与稳定性的理论研究  

Theoretical study of geometry structures and stability of Os_nN^(0,±)(n=1—6) clusters

作　　者：张秀荣[1] 吴礼清[2] 康张李[3] 唐会帅[2] 

机构地区：[1]江苏科技大学高等教育研究所,镇江212003 [2]江苏科技大学材料科学与工程学院,镇江212003 [3]江苏科技大学数理学院,镇江212003

出　　处：《物理学报》2011年第5期273-279,共7页Acta Physica Sinica

基　　金：江苏省高校基金(批准号:2005QT010J)资助的课题~~

摘　　要：采用密度泛函理论(DFT)中的B3LYP方法,在Lanl2dz基组水平上对(OsnN)0,±(n=1—6)团簇的各种可能构型进行了几何参数全优化,得到了它们的基态构型;并对基态构型的平均结合能(Eb)、二阶能量差分(Δ2En)、解离能(Ed)和能隙(Eg)进行了理论研究.结果表明(OsnN)0,±(n=1—6)团簇存在多种异构体,随着原子数增多,N原子趋向于团簇的外围端点;(OsnN)0,±(n=1—6)团簇表现出明显的"奇-偶"振荡和"幻数"效应,原子数为偶数时要比奇数时的稳定性要高,Os3N+,Os5N+团簇稳定性最好,n=4团簇稳定性较差;(OsnN)0,±(n=1—6)团簇其稳定性比纯锇团簇有显著提高.The possible geometrical and electronic structures of（OsnN）0,±（n = 1—6） clusters are optimized by using the density functional theory（B3LYP） at the LANL2DZ level.For the ground state structures of（OsnN）0,±（n = 1—6） clusters,the average binding energies,second finite differences,dissociation energies and energy gaps are analyzed.The calculated results show that there are many different isomerides in（OsnN）0,±（n = 1—6） clusters.With the increase of number of atoms,the N atom tend to the peripheral endpoint;the clusters show ＂odd-even＂oscillation and ＂magic number＂effect.The cluster is more stable when the number of atoms is even than odd.It was found that the Os3N ＋ and Os5N ＋ clusters are the most stable and n = 4 clusters is the least stable,yet the stability of（OsnN）0,±（n = 1—6） clusters have increased significantly than pure osmium clusters.

关 键 词：OsnN0 ±(n=1—6)团簇 几何结构 稳定性 密度泛函理论 

分 类 号：O561.1[理学—原子与分子物理]