摘要
根据化学键理论和非晶态结构的短程有序 ,设计了非晶态团簇NiP2 ,Ni2 P2 ,Ni3P2 ,Ni4 P2 的四种构型 ,并用DFT方法对他们的几何构型进行高水平的量子化学计算 .结果表明 ,模型体系中P原子供给Ni原子电子 ,这与非晶态合金Ni81 5P18 5的实验结果一致 ,说明NiP2 ,Ni2 P2 ,Ni3P2 ,Ni4 P2 原子簇模型能反映非晶态Ni81 5P18
According to chemical bond theory and short_range_ordering in the amorphous alloy,4 models for non_crystalline cluster NiP 2,Ni 2P 2,Ni 3P 2,Ni 4P 2 have been designed and their geometric models calculated by DFT method.The results showed that phosphor is a electrondonor in the Ni_P amorphous alloy,while nickel is a electron_acceptor,which agrees well with the experimental results for amorphous alloy Ni 81 5 P 18 5 .It could be concluded that the models of NiP 2,Ni 2P 2,Ni 3P 2,Ni 4P 2 clusters is able to reflect the sturcture features of Ni 81 5 P 18 5 amorphous alloy.
出处
《鞍山钢铁学院学报》
2001年第5期327-329,共3页
Journal of Anshan Institute of Iron and Steel Technology
