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| Format: | Preprint |
| Published: |
2025
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| Online Access: | https://arxiv.org/abs/2505.14839 |
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| _version_ | 1866916749131120640 |
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| author | Rodríguez-Kessler, P. L. |
| author_facet | Rodríguez-Kessler, P. L. |
| contents | In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy structure features a vertical Cu$_3$ triangle supported on a B$_8$ wheel geometry, whereas the horizontally supported configuration is 3.0 (5.6) kcal/mol higher in energy at the PBE0 ($ω$B97X) 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 Cu$_3$ unit in the more stable structure. These insights highlight the possible role of Cu-centered multicenter bonding in stabilizing boron-based nanoclusters. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_14839 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Structural and Bonding Insights into B$_8$Cu$_3^-$ Clusters: A DFT Study Rodríguez-Kessler, P. L. Materials Science 80A50, 82D80 In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy structure features a vertical Cu$_3$ triangle supported on a B$_8$ wheel geometry, whereas the horizontally supported configuration is 3.0 (5.6) kcal/mol higher in energy at the PBE0 ($ω$B97X) 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 Cu$_3$ unit in the more stable structure. These insights highlight the possible role of Cu-centered multicenter bonding in stabilizing boron-based nanoclusters. |
| title | Structural and Bonding Insights into B$_8$Cu$_3^-$ Clusters: A DFT Study |
| topic | Materials Science 80A50, 82D80 |
| url | https://arxiv.org/abs/2505.14839 |