Mg-Al-N三元团簇的密度泛函理论研究(英文)  

Density Functional Study of Mg-Al-N Ternary Clusters

作　　者：李晶[1] 刘小勇[1] 廖亮清[1] 盛勇[1] 

机构地区：[1]四川大学材料科学与工程学院,成都610065

出　　处：《计算物理》2013年第2期285-295,共11页Chinese Journal of Computational Physics

基　　金：Supported by National Natural Science Foundation of China(10676022)

摘　　要：运用杂化密度泛函方法 B3LYP在6-311+G*计算水平上研究MgxAlyN(x,y=1-5)团簇的结构.对MgxAlyN团簇最低能量结构的稳定性和电子特性进行研究.结果表明,MgxAlyN(x+y≤4)团簇的构型主要是平面结构.MgxAlyN团簇的最低能量结构主要是由AlnN或Mgx-1Aly+1N的构型演变而来.MgxAlyN团簇离解成原子或者较小团簇是相对稳定的.和相邻团簇相比,MgAl3N和Mg3Al3N拥有较高的稳定性.随着团簇尺寸的增加,MgxAlyN团簇同时表现出共价键,离子键和金属键的特点.另外,随着团簇尺寸的增加,团簇的垂直电离势和电子亲合能呈现小的震荡,但并没发现整体的变化规律.Geometries of Mgx Aly N （x, y=1 - 5） clusters are studied by using hybrid density functional theory （B3LYP） with 6- 311 ＋ G＂ basis sets. For lowest-energy structures of Mgx Aly N clusters, stabilities and electronic properties are investigated. It shows that planar structures are dominant structures of Mg AlyN （x ＋ y≤4） clusters. The lowest-lying Mg AlyN clusters mostly derived from ground-state structures of AlnN or Mgx -1Aly ＋1N clusters. Mg AlyN clusters are stable with respect to fragmentation into atoms or smaller clusters. Compared with neighboring clusters, MgAl3 N and Mg3 Al3 N clusters own higher stability. For all Mg, AlyN clusters studied, we found co-existence of covalent, ionic, and metallic bonding characteristics. Furthermore, ionization potential and electron affinity exhibit weak oscillations as increasing cluster size. Ro general pattern is observed.

关 键 词：MgAlN团簇 密度泛函理论 几何结构 稳定性 

分 类 号：O642[理学—物理化学]