Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (11): 1246-1251.

Original Articles

### Ni-P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:1999-11-15

### DFT study of electron transfer between P and Ni in Ni-P amorphous alloy

Fang Zhigang;Shen Bairong;Fan Kangnian;Deng Jingfa

1. Fudan Univ, Dept Chem.Shanghai(200433)
• Published:1999-11-15

The electron transfer between P and Ni is an open problem in the study of Ni-P amorphous alloy. This problem is very important for understanding the catalytic behavior and other related properties of this alloy. In order to model the local structure of Ni-P amorphous alloy, Ni~nP (n=1-6) cluster models were chosen according to the experiment fact of the absence of direct P-P contact and a very strong interaction between Ni and P as well as short-range-ordering in the amorphous alloy. Ni~nP cluster models were calculated using the DFT method. The calculations showed that the electron transfer depended on the content of phosphor, i.e., in alloys with more phosphor, P accepted electron from nickel, whereas with lower percentages of phosphor, P donated electron to nickel, which agrees well with the experimental results. In is concluded that the Ni~nP clusters is more reasonable for the local structure of Ni-P amorphous alloy.

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