On the structures and stabilities of B$_7$Cr$_2$ clusters: A DFT study
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866916339219693568 |
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| author | Rodríguez-Kessler, P. L. |
| author_facet | Rodríguez-Kessler, P. L. |
| contents | In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$ ring coordinated with two metallic atoms, similar to recently reported B$_7$M$_2$ analogues. The structural and electronic properties reveal remarkable differences between the global minimum and the higher energy isomers. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2407_20498 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | On the structures and stabilities of B$_7$Cr$_2$ clusters: A DFT study Rodríguez-Kessler, P. L. Materials Science 74M05, 80A50 In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$ ring coordinated with two metallic atoms, similar to recently reported B$_7$M$_2$ analogues. The structural and electronic properties reveal remarkable differences between the global minimum and the higher energy isomers. |
| title | On the structures and stabilities of B$_7$Cr$_2$ clusters: A DFT study |
| topic | Materials Science 74M05, 80A50 |
| url | https://arxiv.org/abs/2407.20498 |