Quantum Chemistry Study on Cluster NixZry (x:y=1∶2 or 2∶1)
- Received Date: 2000-07-20
Abstract: According to chemical bond theory and topological principle, 46 non-crystalline clusters NixZry (x:y=1∶2 or 2∶1, x+y≤9) have been examined and optimized by using quantum chemistry ab initio method. The calculation results show that for NixZry (x:y=1∶2) the lower-symmetry plane configurations are more stable than solid tri-prism configuration, and for NixZry (x:y=2∶1) it is reverse. The difference may be due to diverse valence electrons of transition metals∶ There is only 4 valence electrons in zirconium, so it enjoys at plane configuration of lower coordination number, and nickel (4d23d8) more fits to solid configuration.
|Citation:||Dong Kunming, Wang Yiping, Lin Menghai, Mo Yirong, Wu Wei, Zhang Qianer. Quantum Chemistry Study on Cluster NixZry (x:y=1∶2 or 2∶1)[J]. Chinese Journal of Chemical Physics , 2001, 14(2): 163-170. doi: 10.1088/1674-0068/14/2/163-170|