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Density Functional Study of Mg-AI-N Ternary Clusters
LI Jing, LIU Xiaoyong, LIAO Liangqing, SHENG Yong
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2013, 30 (2): 285-295.  
Abstract272)      PDF (1991KB)(984)      
Geometries of MgxAlyN (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 MgxAlyN clusters, stabilities and electronic properties are investigated. It shows that planar structures are dominant structures of MgxAlyN (x+y≤4) clusters. The lowest-lying MgxAlyN clusters mostly derived from ground-state structures of AlnN or Mgx-1Aly+1N clusters. MgxAlyN clusters are stable with respect to fragmentation into atoms or smaller clusters. Compared with neighboring clusters, MgAl3N and Mg3Al3N clusters own higher stability. For all MgxAlyN 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.
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