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用非限制性密度泛函方法UBP86泛函结合def2-TZVP基组获得了Ni2～6团簇的几何结构并用ELF(ElectronLocalized Function)和LOL(Localized Orbital Locator)函数对小镍团簇的电子结构进行拓扑分析.研究结果表明,除Ni2团簇外,团簇中Ni—Ni键的成键临界点不在键轴上,为弯曲键.镍团簇中Ni—Ni间的金属键为部分共价键,其价层Basin的布局数均小于1e,并且团簇中存在多个多中心价层Basin.团簇中各个化学键均强烈离域化.团簇中的单电子主要位于内层轨道,并没有参与成键.
The geometries of Ni2 ~ 6 clusters were obtained by functional grouping with the non-limiting density functional theory UBP86 combined with the def2-TZVP basis set. The electronic structures of the Ni clusters were characterized by ELF (Electron Localized Function) and LOL (Localized Orbital Locator) The results show that except for Ni2 clusters, the critical bonding point of Ni-Ni bonds in the clusters is not on the axis and is a bending bond. The Ni-Ni intermetallic bonds in Ni clusters are partially covalent , The number of Basin in the valence layer is less than 1e, and there are multiple polybasic basin valleys in the cluster. Each chemical bond in the cluster strongly delocalizes. The single electron in the cluster is mainly located in the inner orbit, Participate in the key.