MB38(M=Be and Zn): A Quasi‐Planar Structure Rather Than a Core‐Shell Octahedral Borospherene Structure

Abstract

AbstractIn a recent paper (ChemPhysChem, 2023, 24, e202200947), based on the results computed using DFT method, the perfect core‐shell octahedral configuration Be@B38 and Zn@B38 was reported to be the global minima of the MB38(M=Be and Zn) clusters. However, this paper presents the lower energy structures of MB38(M=Be and Zn) clusters as a quasi‐planar configuration, the Be atom is found to reside on the convex surface of the quasi‐planar B38 isomer, while the Zn atom tends to be attached to the top three B atoms of the quasi‐planar B38 isomer. Our results show that quasi‐planar MB38(M=Be and Zn) at DFT method have lower energy than core‐shell octahedral configuration M@B38(M=Be and Zn). Natural atomic charges, valence electron density, electron localization function (ELF) analyses identify the MB38(M=Be and Zn) to be charge transfer complexes (Be2+B382−and Zn1+B381−) and suggest primarily the electrostatic interactions between doped atom and B38 fragment. The photoelectron spectra of the corresponding anionic structures were simulated, providing theoretical basis for future structural identification.