摘要
用ＤＦＴ方法对ＮｉＢ，Ｎｉ２Ｂ，Ｎｉ３Ｂ二重态和四重态两种多重度的各种可能构型进行高水平的量子化学计算，结果发现Ｎｉ，Ｂ原子所带电荷的正负与原子簇的组成和结构有关，存在较强Ｎｉ，Ｂ的相互作用，Ｎｉ－Ｂ键对ＮｉＢ，Ｎｉ２Ｂ。
The series of NiB,Ni2B,Ni3B cluster models with doublet state and quartet state were calculated with DFT method.It was found that positive or negetive charge for Ni,B atoms depends on composition,structure and multitude of clusters.There is strong interaction between Ni and B atom,which has a great contribution to stability for NiB,Ni2B,Ni3B clusters.
出处
《鞍山钢铁学院学报》
1999年第1期11-14,共4页
Journal of Anshan Institute of Iron and Steel Technology
