Ni-Co-B非晶态合金电子性质的理论研究  

Theoretical Study on the Electronic Properties of Ni-Co-B Amorphous Alloy

作　　者：方志刚[1] 石键[1] 沈百荣[2] 范康年[2] 

机构地区：[1]鞍山钢铁学院化学工程学院应用化学系,辽宁鞍山114002 [2]复旦大学化学系,上海200433

出　　处：《化学世界》2003年第3期115-118,共4页Chemical World

摘　　要：根据 Ni- Co- B非晶态合金结构的短程有序、Ni、Co、B之间是较强的化学作用以及化学键理论 ,利用一系列原子簇模型 Ni4-n Con B2 ( n=0～ 4)对 Ni- Co- B非晶态合金用 DFT方法进行较高水平的量子化学计量 ,结果表明 ,模型体系 Ni4-n Con B2 中 ,B原子供给 Ni原子、Co原子电子 ,这与非晶态合金的实验结果一致 ,同时计算结果也表明了在三元非晶态合金 Ni- Co- B中 ,很可能存在与二元 Ni- B非晶态合金类似的 B- B近距离直接接触 ;Co原子得电子能力强于 Ni原子 。In consideration of the strong interaction between Ni、Co and B, the short range ordering in the amorphous alloy and the chemical bond theory, Ni n Co 4 n B 2( n =0~4) cluster models were calculated with DFT methods. The results of the calculations showed that boron is an electron donor in the Ni Co B amorphous alloy, while nickel and cobalt are electron acceptors, which agrees well with the experimental results. The direct B B contact is probably present in Ni Co B amorphous alloy, which is similar to that in Ni B amorphous alloy. Cobalt accepts electron more readily than nickel so adding cobalt can modify the electronic structure of nickel in Ni Co B amorphous alloy.

关 键 词：Ni-Co-B非晶态合金 电子性质 密度泛函理论 

分 类 号：O641.1[理学—物理化学]