四川大学学报（自然科学版）2024，Vol.61Issue(4)：258-272,15.DOI:10.19907/j.0490-6756.2024.044003
金属硼球烯VB40-团簇的结构、稳定性、光谱和键合:粒子群优化算法结合密度泛函理论研究
Structure,stability,spectra,and bonding of metalloborospherene VB40-clusters:A density functional study combining the particle swarm optimization algorithm
摘要
Abstract
Various candidate structures of V-doped boron clusters VB40-are predicted globally via the particle swarm optimization algorithm combining quantum chemistry calculations.For the VB40-clusters,the two low-est energy structures(C2v structure Ⅰ and Cs structure Ⅱ)are predicted to be endohedral metalloborospher-enes.Structure Ⅰ is well inherited in the cage geometry of D2d B40 with the vanadium coordination number of sixteen,while structure Ⅱ has not been reported before.Notably,the newly discovered structure Ⅱ has 20-fold coordination with the largest coordination state.Based on these two structures,electronic properties are analyzed by molecular orbitals,Wiberg bond order and electron localization function.The adaptive natural den-sity partitioning and chemical bond analysis indicate that both the σ and π bonds of the C2v VB40-cluster are well inherited in the D2d B40 bonding characteristics.In addition,photoelectron spectroscopy,infrared,Raman,and UV-Vis spectra are simulated to facilitate future experimental characterizations.关键词
金属硼球烯/光电子能谱/CALYPSO/密度泛函理论Key words
Metalloborospherene/Photoelectron spectroscopy/CALYPSO/Density functional theory分类
数理科学引用本文复制引用
曾淑琼,黄曦宇,刘桂林,黄予谦,牛振威,唐梅,葛妮娜..金属硼球烯VB40-团簇的结构、稳定性、光谱和键合:粒子群优化算法结合密度泛函理论研究[J].四川大学学报（自然科学版）,2024,61(4):258-272,15.基金项目
四川省自然科学基金(2022NSFSC1243,2022NSFSC1826) （2022NSFSC1243,2022NSFSC1826）
