纳米尺寸团簇Ni_nZr_n(n=3～5)的几何结构与成键规律研究

Geometry Structures and Bonding Rule for Nanoclusters Ni_nZr_n(n=3-5)

根据化学键理论与拓朴原理 ,设计了团簇 Nin Zrn(n=3～ 5 )的可能几何构型 ,并用从头算方法进行构型优化 .结果表明 :由 Ni Zr组成的团簇原子间的 Zr—Zr和 Zr— Ni键明显较强 ,而 Ni—Ni的成键较弱 ;并发现 Nin Zrn(n=3～ 5 )团簇电子性质与有机烯烃分子等瓣相似 。

According to the chemical bond theory and topological principle, 26 clusters Ni\-\{\%n\%\}Zr\-\{\%n\%\}(\%n\%=3\_5) have been optimized with quantum chemistry method Gamess. The results indicate that zirconium atoms play an active role in the forming of metallic bonds and the cluster tends to form a planar net structure. We have also found that the electronic structure of Ni\-\{\%n\%\}Zr\-\{\%n\%\} (\%n\%=3\_5) planar clusters is a isolobal analogy to alkenes, which show that the strong bonds and the weak bonds are interlaced.