Structure,stability,spectra,and bonding of metalloborospherene VB40-clusters:A density functional study combining the particle swarm optimization algorithm
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.
MetalloborospherenePhotoelectron spectroscopyCALYPSODensity functional theory
国家科技期刊平台
NSTL
万方数据
