镍小团簇中金属键的ELF和LOL函数研究  

ELF and LOL Studies on Metallic Bonds in Small Nickel Clusters

作　　者：唐典勇[1] 李蓉[1] 刘雪梅[1] 

机构地区：[1]乐山师范学院化学与生命科学学院分子设计中心,四川乐山614004

出　　处：《西南大学学报（自然科学版）》2012年第3期66-70,共5页Journal of Southwest University(Natural Science Edition)

基　　金：教育部学术研究重点资助项目(210189);四川省教育厅重点资助项目(10ZA033);乐山师范学院青年教师启动项目(Z1048)

摘　　要：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 ground state structures of small nickel clusters （Ni2-6） were investigated at the UBP86/TZ- VP level, and topological analyses of their electronic structures were performed with electron localized function （ELF） and localized orbital locator （LOL）. The computational results predicted that the Ni-Ni bonds in the Ni3-6 clusters were bended because their bond critical point was not situated on the bond axis. The Ni-Ni metallic bond appeared to be a partial covalent bond which was often muhicentric and was characterized by a low population of the valence basins （less than 1.0 e） and by synaptic orders as large as 4. The Ni-Ni bond was predicted to be strongly delocalized. The spin single electron ofthe clusters was mainly located in the C（Ni） basin, and did not participate in the formation of the Ni-Ni bond.

关 键 词：镍团簇 电子结构 ELF函数 LOL函数 

分 类 号：O643.12[理学—物理化学]