物理学报2024，Vol.73Issue(19)：76-85,10.DOI:10.7498/aps.73.20240962
稀土掺杂硼团簇REBn-(RE=La,Sc;n=6,8)的几何及电子结构
Geometry and electronic structures of rare earth-doped boron-based clusters REBn-(RE=La,Sc;n=6,8)
摘要
Abstract
Rare earth doped boron clusters have attracted much attention due to their special optical,electrical and magnetic properties.The geometric structures,stability,electronic properties and aromaticity of negative rare earth doped boron clusters REBn-(RE=La,Sc;n=6,8)are investigated with the artificial bee colony algorithm combined with density functional theory calculations at the PBE0/RE/SDD//B/6-311+G*level of theory.Calculations show that the ground state structures of REB-(RE=La,Sc;n=6,8)are all of C2 symmetry,and the doped lanthanide atom is located in a"boat-shaped"structure at the top center.By comparing with the experimental photoelectron spectra,it is confirmed that the ground state structure of LaB8-is a"zither-like"three-dimensional structure,and the ground state structure of ScB8-is an"umbrella"structure with C7v symmetry formed by the scandium atom at the"umbrella handle".The electron localization between RE—B is not as good as that between B—B.The simulated photoelectron spectra have similar spectral characteristics to the experimental results.The lowest energy structures of LaB6-and ScB6-are σ-π double aromatic clusters,and the structures exhibit aromaticity.The density of states of low-energy isomers shows that the open shell ScB8-density of states spectrum exhibits spin polarization phenomenon,which is expected to assemble magnetic material components.These studies contribute to understanding the evolution of structure and properties of nanomaterials,and provide important theoretical support for designing nanomaterials with practical value.关键词
密度泛函理论/稀土掺杂团簇/结构优化/芳香性Key words
density functional theory/rare earth doped clusters/structural optimization/aromaticity引用本文复制引用
陈子俊,李慧芳,谢圳明,张勇航,郑浩,姜凯乐,张博,张家铭,王怀谦..稀土掺杂硼团簇REBn-(RE=La,Sc;n=6,8)的几何及电子结构[J].物理学报,2024,73(19):76-85,10.基金项目
福建省自然科学基金(批准号:2023J01141)和厦门市自然科学基金(批准号:3502Z202373051)资助的课题. Project supported by the Natural Science Foundation of Fujian Province,China(Grant No.2023J01141)and the Natural Science Foundation of Xiamen,China(Grant No.3502Z202373051). （批准号:2023J01141）
