Structural, Bonding, and Optical Properties of B$_{18}$Ca$_2$ Clusters: Double-Ring Forms
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| Format: | Preprint |
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2026
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| _version_ | 1866918271161204736 |
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| author | Rodríguez-Kessler, P. L. |
| author_facet | Rodríguez-Kessler, P. L. |
| contents | The structural and electronic properties of the doubly calcium-doped boron cluster B$_{18}$Ca$_2$ have been systematically investigated using density functional theory calculations. Basin-hopping searches reveal that B$_{18}$Ca$_2$ adopts a double-ring geometry as its global minimum, consisting of two fused B$_9$ rings symmetrically stabilized by calcium atoms located above and below the boron framework. Vibrational frequency calculations verify the dynamical stability of the low-lying structures, while infrared and UV-Vis spectra highlight strong Ca--B coupling and pronounced electronic delocalization within the boron scaffold. Atomic dipole-corrected Hirshfeld charge analysis indicates substantial charge transfer from Ca to the electron-deficient boron framework, with the donated electrons uniformly delocalized over the B$_{18}$ skeleton. Real-space bonding analyses based on the electron localization function (ELF), Interaction Region Indicator (IRI), and the Laplacian of the electron density reveal an extended multicenter bonding network characterized by global $σ$-delocalization and Ca-induced polarization effects rather than localized two-center Ca--B bonds. Together, these results establish B$_{18}$Ca$_2$ as a prototypical boron toroidal cluster and provide fundamental insights into the role of alkaline-earth doping in stabilizing complex boron nanostructures. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2601_01261 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Structural, Bonding, and Optical Properties of B$_{18}$Ca$_2$ Clusters: Double-Ring Forms Rodríguez-Kessler, P. L. Materials Science 80A50, 82D80 The structural and electronic properties of the doubly calcium-doped boron cluster B$_{18}$Ca$_2$ have been systematically investigated using density functional theory calculations. Basin-hopping searches reveal that B$_{18}$Ca$_2$ adopts a double-ring geometry as its global minimum, consisting of two fused B$_9$ rings symmetrically stabilized by calcium atoms located above and below the boron framework. Vibrational frequency calculations verify the dynamical stability of the low-lying structures, while infrared and UV-Vis spectra highlight strong Ca--B coupling and pronounced electronic delocalization within the boron scaffold. Atomic dipole-corrected Hirshfeld charge analysis indicates substantial charge transfer from Ca to the electron-deficient boron framework, with the donated electrons uniformly delocalized over the B$_{18}$ skeleton. Real-space bonding analyses based on the electron localization function (ELF), Interaction Region Indicator (IRI), and the Laplacian of the electron density reveal an extended multicenter bonding network characterized by global $σ$-delocalization and Ca-induced polarization effects rather than localized two-center Ca--B bonds. Together, these results establish B$_{18}$Ca$_2$ as a prototypical boron toroidal cluster and provide fundamental insights into the role of alkaline-earth doping in stabilizing complex boron nanostructures. |
| title | Structural, Bonding, and Optical Properties of B$_{18}$Ca$_2$ Clusters: Double-Ring Forms |
| topic | Materials Science 80A50, 82D80 |
| url | https://arxiv.org/abs/2601.01261 |