关键词: 镍合金, 硼合金, 电荷转移, 原子簇, 非晶

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.

Key words: NICKEL ALLOYS, BORON ALLOY, CHARGE TRANSFER, AMORPHOUS