Lanthanum-Doped Hollow Metallo-Borospherene: La3B23 –

Abstract

Lanthanide-doped boron clusters constitute a novel paradigm in chemistry, disrupting conventional structural models through unprecedented electron delocalization and geometric reconfiguration. Herein, we conducted an extensive computational investigation on the La3B23 – cluster, revealing a cage-like metallo-borospherene global minimum with D 3h symmetry, where the B23 scaffold consists of two B10 triangular units connected via three bridging boron atoms, forming three shared B10 rings each occupied by one La atom. Chemical bonding analysis reveals that the high symmetry and stability of the cage structure is governed by electrostatic interactions between La atoms and the boron framework, supplemented by covalent interactions resulting from dative bonding. This kinetic stability is corroborated by Born–Oppenheimer molecular dynamics (BOMD) simulations, which demonstrate high kinetic barriers against isomerization. Furthermore, we provide simulated photoelectron spectra (PES) to facilitate direct comparison with future experimental characterizations.