关键词: 电荷转移, 原子簇, 合金, 密度函数, 镍合金, 磷合金

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.

Key words: CHARGE TRANSFER, ALLOYS, NICKEL ALLOYS, PHOSPHORUS ALLOYS