根据Ni - p非晶态结构的短程有序及结构中不存在P P直接相连的实验事实 ,选择了Ni4P和Ni6 P原子簇模型 ,用B3LYP方法选用不同的基函数对其进行了高水平的量子化学计算。结果表明 ,弥散函数在研究中起着关键的作用 ,电子由P原子向Ni原子转移。没有充足的证据可以表明电子由Ni原子向P原子转移。这与实验结果相一致 According to the short - range order of Ni - p amorphous structure and the fact that there is no PP directly connected in the structure, the Ni4P and Ni6 P cluster models are selected and the B3LYP method is used to select different basis functions to perform high - level quantum Chemical calculation. The results show that the diffusion function plays a key role in the research, and electrons are transferred from P atoms to Ni atoms. There is not enough evidence to show that electrons are transferred from Ni atoms to P atoms. This is consistent with the experimental results