Vibrational and electronic properties of the B$_7$Al$_2$ cluster
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arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866909327545073664 |
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| author | Rodríguez-Kessler, Peter Ludwig |
| author_facet | Rodríguez-Kessler, Peter Ludwig |
| contents | In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two aluminium atoms (B$_7$Al$_2$ or Al$_2$B$_7$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$ ring coordinated with two Al atoms, while the higher energy isomers correspond to peripheral Al$_2$-doped B$_7$ structures. The IR spectra and density of states reveal remarkable differences between the global minimum and the higher energy isomers. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_18165 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Vibrational and electronic properties of the B$_7$Al$_2$ cluster Rodríguez-Kessler, Peter Ludwig Materials Science 80A50, 82D80 In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two aluminium atoms (B$_7$Al$_2$ or Al$_2$B$_7$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$ ring coordinated with two Al atoms, while the higher energy isomers correspond to peripheral Al$_2$-doped B$_7$ structures. The IR spectra and density of states reveal remarkable differences between the global minimum and the higher energy isomers. |
| title | Vibrational and electronic properties of the B$_7$Al$_2$ cluster |
| topic | Materials Science 80A50, 82D80 |
| url | https://arxiv.org/abs/2409.18165 |