Geometry structures and bonding rule for nanoclusters NinZrn(n=3-5)
- 化学化工－已发表论文 
According to the chemical bond theory and topological principle, 26 clusters NinZrn (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 NinZrn (n = 3-5) planar clusters is a isolobal analogy to alkenes, which show that the strong bonds and the weak bonds are interlaced.