夹心双核茂合物Cp_2M_2(M=Zn/Cu/Ni)几何和电子结构的第一性原理研究

First-principles Study on the Geometrical and Electronic Structures of Zn/Cu/Ni Dimetallocenes Cp_2M_2

使用基于密度泛函理论(DFT)的DMOL3程序包,研究了双金属茂合物Cp2M2(M=Zn/Cu/Ni)的几何结构及电子结构。结果表明:不同夹心原子对体系几何结构的影响微弱;Zn/Cu/Ni茂合物的电子局域态密度(LDOS)在费米能级(Ef)处起主要作用的是d轨道电子;随夹心原子Zn/Cu/Ni原子序数的降低Zn/Cu/Ni茂合物最低非占据轨道和最高占据轨道的差值(LUMO-HOMO)逐渐降低。

The influence of Zn/Cu/Ni element on the geometrical and electronic structures of metallocene is investigated through the calculations of DMOL3 software based on density functional theory （DFT）. The results indicate that doped atoms have little effect on the geometrical structure of metallocene. The peak position of systems Zn/Cu/Ni atoms LDOS changes indistinctively on El, and the d electronic line has the principal affect. As the or- dinal number decrease of metal atoms, the Zn/Cu/Ni metallocene of LUMO-HOMO gap is depressed. E