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

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, NinP(n = 1 similar to 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. NinP 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. It is concluded that the NinP clusters is more reasonable for the local structure of Ni - P amorphous alloy.