文献类型：期刊文献

英文题名：Theoretical prediction of superatomic orbitals in spherical trihedral metallo-borospherenes Be3B12+1/+2

作者：Yan, Lijuan[1];Liu, Jun[2];Shao, Jianmei[1];Luo, Yuanzheng[1];Shi, Wenqing[1]

机构：[1]Guangdong Ocean Univ, Coll Elect & Informat Engn, Zhanjiang 524088, Peoples R China;[2]Guangxi Normal Univ, Sch Phys Sci & Technol, Guilin 541004, Peoples R China

年份：2023

卷号：44

外文期刊名：RESULTS IN PHYSICS

收录：SCI-EXPANDED(收录号：WOS:000921201400003)、、Scopus(收录号：2-s2.0-85145737560)、WOS

基金：This work was supported by the Guangdong Basic and Applied Basic Research Foundation [grant number 2021A1515010038, 2022A1515010372] , and by the National Natural Science Foundation of China [grant number 12104102] .

语种：英文

外文关键词：Metallo-borospherenes; Stability; Superatomic molecular orbitals; Aromaticity

外文摘要：Superatomic molecular orbitals (SAMOs) have attracted particular attention due to the efficient overlapping of electronic wave functions between adjacent molecules, a key factor for enhancing charge transfer in molecular materials. Inspired by the recently discovered spherical trihedral metallo-borospherenes D3h Ln3B18 - (Ln = La, Tb), of which both the B18-framework and the three Ln atoms are integral parts of surface cages, here we conceive the smallest spherical trihedral metallo-borospherenes with B6 motifs to date, D3h Be3B12+1/+2, which possess two equivalent directly connected B6 triangles, without any linking units at the jointing vertices, forming three equivalent eta 6-B6 rings and each centered with a Be atom. Interestingly, the hypothesized cage-like structure is proved to be with the lowest energy for each composition, and possesses SAMOs characters, of which the electronic configurations are 1S21P61D101F62S21F82P61G alpha 11G beta 0 and 1S21P61D101F62S21F82P61G0, corresponding to the systems with one or two positive charges, respectively. Our finding of SAMOs in the frontier orbitals of spherical trihedral metallo-borospherene furnishes a potential molecular unit for charge transport using superatomic channels.