NiB,Ni_2B,Ni_3B原子簇结构及成键特性的DFT研究  

DFT Study of NiB,Ni2B,Ni3B Clustres Structure and Bonding Character

作　　者：方志刚[1,2] 王娟[1,2] 

机构地区：[1]鞍山钢铁学院应用化学系 [2]鞍山钢铁学院分析测试中心

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

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.

关 键 词：原子族 结构 DFT 键级 电荷 镍 硼 非晶态合金 

分 类 号：O621.1[理学—有机化学] TG139.8[理学—化学]