Structural and Bonding Insights Into B 8 Cu 3 − Clusters: Dynamical Behavior Between Two Planar Aromatic Motifs
Peter L. Rodríguez‐Kessler, Alvaro Muñoz‐CastroABSTRACT
The design of materials involving different structural motifs is crucial for advancing nanoscale technologies, highlighting the role of boron‐based clusters. Here, we set out to investigate the structural and electronic properties of B 8 Cu 3 − clusters involving the interplay between two planar aromatic B 8 2− and Cu 3 + motifs. The most stable isomer retains a vertical Cu 3 ring supported by a well‐defined B 8 wheel, favored over the horizontal configuration. Analyses using electron localization function (ELF), natural population analysis, and localized orbital locator (LOL) reveal strong Cu─B interactions and enhanced electron delocalization. Adaptive natural density partitioning (AdNDP) identifies multicenter bonding patterns, confirming the presence of two Hückel aromatic motifs B 8 2− and Cu 3 + , within the overall B 8 Cu 3 − cluster. Molecular dynamics simulations indicate near‐free rotation between parallel and perpendicular B 8 ‐Cu 3 orientations, with the perpendicular form predominating over time. These findings highlight the cluster stability involving two aromatic motifs unraveling a dynamical behavior with potential applications in designing stable molecular motors and transition‐metal‐doped boron‐based materials, advancing further nanoscale electronic device development.