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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.02428 |
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Table of Contents:
- The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring B$_7$ geometry stabilized by two calcium atoms symmetrically located on opposite sides of the boron ring as the global minimum. Electronic structure analysis reveals pronounced charge redistribution and strong Ca--B interactions that promote electron delocalization over the boron framework. Hirshfeld charge analysis indicates substantial electron donation from the electropositive calcium atoms to the electron-deficient B$_7$ ring, leading to effective electronic stabilization without the involvement of transition-metal $d$ orbitals. Optical absorption spectra further reflect the delocalized nature of the frontier electronic states. Real-space bonding analyses based on the electron localization function (ELF), Interaction Region Indicator (IRI), and the Laplacian of the electron density reveal a multicenter bonding pattern dominated by electron delocalization within the boron ring, with calcium acting primarily as an electrostatic and charge-donating stabilizer rather than forming localized two-center Ca--B bonds. These results establish B$_7$Ca$_2$ as a prototypical example of an alkaline-earth-metal-stabilized boron ring and highlight the ability of non-transition metals to stabilize aromatic boron clusters through charge transfer and multicenter bonding.