Density functional study of structural and electronic properties of small binary Be (n) Cu (m) (n plus m=2 similar to 7) clusters

作者：Li, Si-Cheng; Li, Ying; Wu, Di^*; Li, Zhi-Ru

来源：Journal of Molecular Modeling, 2013, 19(8): 3065-3075.

DOI：10.1007/s00894-013-1831-y

• Be-Cu cluster
• Coordination number
• Density functional theory
• Stability
• Structural feature

The geometrical structures, electronic properties and relative stabilities of small bimetallic Be (n) Cu (m) (n + m = 2-7) clusters have been systematically investigated by using a density functional method at the B3PW91 level. In the most stable structures of Be (n) Cu (m) , the Be atoms tend to gather together and construct similar configurations to those of pure Be (n) clusters. Meanwhile, there is a tendency for Cu atoms to segregate toward the Be (n) cluster surface. The successive binding energies, cohesive energies, second difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness of Be (n) Cu (m) are also investigated. All of them demonstrate that the clusters with even number of copper atoms present relatively higher stabilities. The natural population analyses on the Be (n) Cu (m) clusters reveal that, the charge transfers from Be to Cu when the average coordination numbers (Nc) of Be atom is less than 3, whereas the charge-transferring direction reverses when Nc(Be) increases.

• 出版日期2013-8
• 单位吉林大学