摘要:
采用密度泛函理论（DFT）中的B3LYP方法,在Lanl2dz基组水平上对WnNim（n＋m=8）团簇的各种可能构型进行了几何参数全优化,得到了它们的基态构型;并对基态构型的平均结合能、Wiberg键级（WBI）、磁学性质、NBO进行了分析,结果表明：团簇随着W原子数的增多,稳定性增强,n≥5时,结构中都含有纯钨团簇的结构基元;W—W键级高于W—Ni键和Ni—Ni键;W5Ni3,W6Ni2团簇发生了＂磁矩猝灭＂的现象;在W,Ni原子内部,轨道电荷发生了转移,产生了＂轨道杂化＂现象,W,Ni原子之间也发生了电荷转移形成了较强的化学键.
Abstract:
The possible equilibrium geometries of WnNim（n＋m=8） clusters are optimized by using the density functional theory at the B3LYP/LANL2DZ level.For the ground state structures,the average binding energy,the wiberg bond index（WBI）,the magnetism and the natural bond orbital（NBO） method are analyzed.The calculated results show that with the increase of the W atom number,the cluster becomes more stable.The strength in WBI is in the following order：W-WW-NiNi-Ni.When n≥5,the WnNim（n＋m=8） clusters include the basic structure of Wn cluster.The magnetic moments of WnNim（n＋m=8） clusters are quenched at n=5 and 6.Inside W and Ni atoms,the hybrid phenomenon happens,owing to the charge transfer.And the charge transfer also occurs between W and Ni atoms,thereby forming a strong chemical bond between W and Ni.
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