Structural and Bonding Insights into B₈Cu₃^- Clusters: A DFT Study

2025/05/20 by Peter L. Rodríguez‐Kessler, Rodríguez-Kessler, P. L.
Materials Science · Medicine · #Nanocluster Synthesis and Applications #Boron and Carbon Nanomaterials Research #Boron Compounds in Chemistry

paper · pdf · doi:10.48550/arxiv.2505.14839

Abstract

In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B₈Cu₃^- clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy structure features a vertical Cu₃ triangle supported on a B₈ wheel geometry, whereas the horizontally supported configuration is 3.0 (5.6) kcal/mol higher in energy at the PBE0 (ωB97X) functional. Electron localization function (ELF) and Mulliken population analyses reveal that the most stable isomer exhibits strong Cu-B interactions and significant electron delocalization, which contribute to its enhanced stability. Localized orbital locator (LOL) maps further support this finding by showing pronounced electron localization around the Cu₃ unit in the more stable structure. These insights highlight the possible role of Cu-centered multicenter bonding in stabilizing boron-based nanoclusters.

Citations

• Inverse Sandwich Geometry and Stability of B₇Y₂ Clusters: A DFT Study
• Stability and reactivity of double icosahedron Ag₁₇M₂ (M=Ni, Cu, Zn) clusters
• The ORCA quantum chemistry program package
• Multiwfn: A multifunctional wavefunction analyzer

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