物理学报2026，Vol.75Issue(7)：318-327,10.DOI:10.7498/aps.75.20251546
Li8B6:理论预测的八面体硼核立方超原子
Li8B6:A theoretically predicted cubic superatom with an octahedral boron core
摘要
Abstract
Three-dimensional(3D)boron configurations are scarce in small boron-based clusters.Herein,we employed the particle swarm optimization(PSO)algorithm to design a unique Oh-symmetric cubic Li8B6 structure,in which eight lithium atoms form a cubic framework centered by a B6 octahedron.This geometry exhibits exceptionally high stability.Its fragmentation energy(Ef),computed at the CCSD(T)/def2-TZVPPD level,is 2.26 eV,at least 0.29 eV larger than that of adjacent lithium-boron complexes,such as Li6B6(1.97 eV),Li7B6(1.58 eV),Li9B6(1.01 eV),and Li10B6(1.65 eV).Moreover,a substantial energy gap of 2.36 eV(at PBE0 level)further contributes to its stability.Molecular dynamics(MD)simulations confirm the structural integrity of this cluster remains even at 1000 K,underscoring its remarkable thermal robustness.NBO analysis reveals significant electron transfer from the lithium framework to the boron core,suggesting that the global minimum structure can be conceptually represented by the formula[Li8]8+[B6]8-.Detailed electronic analysis shows that this cluster exhibits superatomic character,with the electronic configuration of 1S21P62S21D102P6.Our findings propose a strategy for constructing spatial architectures in small boron-based clusters and introduce a new member to the superatomic family.关键词
三维硼团簇/电荷转移/超分子壳层/密度泛函理论Key words
three-dimensional boron clusters/charge transfer/superatomic shell/density functional theory引用本文复制引用
罗元政,姚爱民,GAUTIER Régis,闫丽娟,刘军,HALET Jean-François..Li8B6:理论预测的八面体硼核立方超原子[J].物理学报,2026,75(7):318-327,10.基金项目
国家自然科学基金(批准号:12104102,12464028)、广东省基础与应用基础研究基金(批准号:2024A1515012298,2023A1515012286)、广西核物理与核技术重点实验室(批准号:NLK2022-06)、中央引导地方科技发展专项资金(批准号:Guike ZY22096024)和国家留学基金管理委员会(批准号:202308440460)资助的课题. Project supported by the National Natural Science Foundation of China(Grant Nos.12104102,12464028),the Guangdong Basic and Applied Basic Research Foundation,China(Grant Nos.2024A1515012298,2023A1515012286),the Open Proprogram of Guangxi Key Laboratory of Nuclear Physics and Technology,China(Grant No.NLK2022-06),the Central Government Guidance Funds for Local Scientific and Technological Development of China(Grant No.Guike ZY22096024),and the China Scholarship Council(Grant No.202308440460). （批准号:12104102,12464028）
