Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (8): 948-952.

Original Articles

### Ni-B非晶态合金局域结构和电荷转移性质的理论研究

1. 复旦大学化学系.上海(200433);中国科学院上海冶金研究所.上海(200050)
• 出版日期:2000-08-15 发布日期:2000-08-15

### Theoretical study on the local structure and properties of electron transfer of Ni-b amorphous alloy

Luo Cheng;Shen Bairong;Fang Zhigang;Fan Kangnian;Deng Jingfa;Liu Honglin

1. Fudan Univ, Dept Chem.Shanghai(200433);Shanghai Inst Met., CAS. Shanghai(200050)
• Online:2000-08-15 Published:2000-08-15

The electron-transfer between Ni and B is an open issue in the study of Ni-B amorphous alloy. This problem is very important in the understanding of its catalytic behavior and other related properties. According to the experimental facts of the presence of direct B-B contact, a very strong interaction between Ni and B and short-range- ordering in the amorphous alloy, Ni~mB~2(m=1,2,4) cluster models were chosen as the models of local structure of amorphous alloy Ni-B, and they were calculated for examining their structure and electronic properties. Considering the interaction between the clusters, we also performed the calculation of the group of clusters [Ni~4B~2]~n(n=1,2, 5,7). The results of the calculations show that boron is a electron- donor in the Ni-B amorphous alloy, while nickel is a electron-acceptor, which agrees well with the experimental results and previous theoretical result. Meanwhile, the results also show that there exists quite strong interaction of chemical bond in the cluster, while the interactions between the clusters is relatively weak. Thus, it could be concluded that the Ni~4B~2 cluster model is able to reflect the character of local structure of Ni-B(Ni~6~4B~3~6) amorphous alloy partly.

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