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

The electron transfer between B and Ni is an open problem in the study of N i - 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, NimB2(1)(m = 1 similar to 4 ) cluster models were chosen according to the experiment observations for t he presence of direct B - B contact, a very strong interaction between Ni a nd B and shea - range - ordering in the amorphous alloy. NimB2(1)(m = 1 sim ilar to 4) cluster models were calculated with DFT method. Several proposed geometries were optimized, and then their population and binding propertie s were also analyzed. The results of the calculations and analysis show tha t 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 NimB(2)(m = 1 similar to 4) cluster models, it can be concluded that the NimB2(1)(m = 1 similar to 4) clusters is more reasonable for the structure of Ni - B amorp hous alloy.