【摘要】 根据Ni82 B18和Ni64B3 6非晶态合金的原子簇构成、结构的短程有序、Ni和B之间是较强的化学作用和结构中存在B_B直接相连的实验事实 ,选择了Ni4B2 ,Ni4B3 和Ni6B2 原子簇模型 ,用DFT方法对其进行高水平的量子化学计算 .结果表明 ,模型体系中B原子供给Ni原子电子 ,与Ni82 B18和Ni64B3 6非晶态合金的实验结果一致 ,说明Ni4B2 ,Ni4B3 和Ni6B2 原子簇模型能够反映Ni82 B18和Ni64B3 6非晶态合金的结构特点更多还原

【Abstract】 In order to model the structure of Ni 82 B 18 and Ni 64 B 36 amorphous alloys,Ni 4B 2,Ni 4B 3 and Ni 6B 2 clusters models were chosen according to the experiment fact of the presence of direct B_B contact,a very strong interaction between Ni and B,main clusters and short_range_ordering in Ni 82 B 18 and Ni 64 B 36 amorphous alloys.Ni 4B 2,Ni 4B 3 and Ni 6B 2 clusters models were calculated with DFT and the calculation showed that boron is a electron_donor in Ni 82 B 18 and Ni 64 B 36 alloys,while nickel is a electron_acceptor,which agrees well with the experimental results.It could be concluded that Ni 4B 2,Ni 4B 3 and Ni 6B 2 clusters is more reasonable for the structrue of Ni 82 B 18 and Ni 64 B 36 amorphous alloys.更多还原