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
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

Quantum Chemistry Study on Cluster NixZry (x:y=1∶2 or 2∶1)

doi: 10.1088/1674-0068/14/2/163-170
  • Received Date: 2000-07-20
  • 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Quantum Chemistry Study on Cluster NixZry (x:y=1∶2 or 2∶1)

doi: 10.1088/1674-0068/14/2/163-170

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.

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
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

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