Ni_2B分子结构及成键特性的ab initio计算研究  

Ab Initio Study of Ni 2B Molecular 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：《辽宁大学学报（自然科学版）》1998年第1期17-21,共5页Journal of Liaoning University：Natural Sciences Edition

摘　　要：本文用ＤＦＴ方法对Ｎｉ２Ｂ分子双重态和四重态两种多重度进行高水平的ａｂｉｎｉｔｉｏ计算，结果发现Ｂ以ｓｐ，ｓｐ２两种杂化方式同Ｎｉ成键，并且Ｂ带有相反的电荷；Ab initio calculations at high level were performed for the series of Ni 2B with doublet state and quartet state. It was found that B combines with Ni in term of two different hybrid forms, sp, sp 2, and B with opposite charge; Ni 2B system exists several local minimum points.

关 键 词：硼化镍 分子结构 成键 从头算 

分 类 号：O614.813[理学—无机化学]