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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 geometry and electronic structure of the bimetallic metallocene Cp2M2 (M = Zn / Cu / Ni) were investigated using the DMOL3 package based on density functional theory (DFT). The results show that the influence of different sandwich atoms on the geometry of the system is weak. The electronic local density of states (LDOS) of Zn / Cu / Ni complexes is d orbital electron which plays a major role in the Fermi level (Ef) The reduction of the atomic number of Zn / Cu / Ni sandwich atoms gradually decreases the difference between the lowest unoccupied or highest occupied orbital of Zn / Cu / Ni complexes.