Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (8): 894-900.

Original Articles

### Ni-B非晶态合金中电子转移问题的DFT研究

1. 复旦大学化学系.上海(200433)
• 发布日期:1999-08-15

### DFT study of electron transfer between B and ni in ni-B amorphous alloy

Fang Zhigang;Shen Bairong;Lu Jing;Fan Kangnian;Deng Jingfa

1. Fudan Univ, Dept Chem.Shanghai(200433)
• Published:1999-08-15

The electeon transfer between B and Ni is an open problem in the study of Ni-B amorphous alloy.This problem is very important in the understanding of the alloy^,s catalytic behavior and other related properties.In order to model the structure of Ni-B amorphous alloy, NiB~2^(^1^)(m=1-4) cluster models were chosen according to the experiment observations for the presence of direct B-B contact,a very strong interaction between Ni and B and short-range-ordering in the amorthous alloy. Ni~mB~2^(^1^)(m=1-4) cluster models were calculated with DFT method.Several proposed geometries were optimized, and then thier population and binding properties were also analyzed. The results of the calculations and analysis show that boron is an electron-donor in the Ni-B amorphous alloy,while nickel is an electron-acceptor, which agrees well with the experimental results. Compared with the calculation results from another series of Ni~mB^ (^2^)(m=1-4) cluster models, it can be concluded that the Ni~mB~2^(^1^) (m=1-4) clusters is more reasonable for the structure of Ni-B amorphous alloy.

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