类金属P对原子簇NinB2(n=1～6) 性质影响的理论研究

依据实验事实设计组成可调的系列原子簇 NinBP、NinB2 (n = 1～6)模型, 利用密度泛函(DFT)方法在 B3LYP/Lanl2dz 水平上对所设计构型进行优化,得到各原子簇的最稳定构型,进而研究类金属元素 P 对非晶态合金 Ni-B 性质的影响。结果表明:三元非晶态合金 Ni–B–P 的稳定性强于二元非晶态合金 Ni-B;类金属 P 起到调节金属 Ni 原子 3d 轨道布居数的作用。这些均与实验结果一致,说明模型能反映合金的性质。

Theoretical Study of the Effect of Metalloid P on Cluster NinB2

Different configurations of amorphous NinBP and NinB2 (n = 1～6) are chosen in this paper according to the experimental facts. In order to get the one with the lowest energy, all models have been calculated with DFT method at the B3LYP/Lanl2dz level. Based on the results obtained we analyzed the influence on amor- phous Ni–B with the addition of metalloid P, showing ternary amorphous Ni–B–P is more stable than binary Ni–B and metalloid P should take the responsibility for 3d orbital population of Ni, in agreement with the experimental results. Therefore, we draw a conclusion that the models can reflect the properties of amorphous.