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.
出处
《计算物理》
CSCD
北大核心
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)
关键词
MgAlN团簇
密度泛函理论
几何结构
稳定性
MgA1N clusters
density functional theory
geometrical structures
stability
