C. Luo et al., Theoretical study on the local structure and properties of electron transfer of Ni-B amorphous alloy, ACT CHIM S, 58(8), 2000, pp. 948-952
The electron - transfer between Ni and B is an open issue in the study of N
i - B amorphous alloy. This problem is very important in the understanding
of its catalytic behavior and other related properties. According to the ex
perimental facts of the presence of direct B - B contact, a very strong int
eraction between Ni and B and short - range - ordering in the amorphous all
oy, NimB2 (m = 1,2,4) cluster models were chosen as the models of local str
ucture of amorphous alloy Ni - B, and they were calculated for examining th
eir structure and electronic properties. Considering the interaction betwee
n the clusters, we also performed the calculation of the group of clusters
[Ni4B2](n) (n = 1,2,5,7). The results of the calculations show that boron i
s a electron - donor in the Ni - B amorphous alloy, while nickel is a elect
ron - acceptor, which agrees well with the experimental results and previou
s theoretical result. Meanwhile, the results also show that there exists qu
ite strong interaction of chemical bond in the cluster, while the interacti
ons between the clusters is relatively weak. Thus, it could be concluded th
at the Nb4B2 cluster model is able to reflect the character of local struct
ure of Ni - B (Ni64B36) amorphous alloy partly.