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| Format: | Preprint |
| Published: |
2024
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| Online Access: | https://arxiv.org/abs/2408.16651 |
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| _version_ | 1866913485565198336 |
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| author | Rodríguez-Kessler, Peter Ludwig |
| author_facet | Rodríguez-Kessler, Peter Ludwig |
| contents | In this work, the vibrational and electronic properties of Al$_{12}$M (Zn, Cu) clusters are investigated using density functional theory (DFT) calculations. The results indicate that the clusters favor low-spin states when evaluated with three different functionals: PBE, PBE0, and TPSSh. Additionally, the doped clusters exhibit lower ionization energy and electron affinity compared to the neutral Al$_{13}$ cluster. The density of states show a higher degree of hybridization in Al$_{12}$Cu compared to Al$_{12}$Zn. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2408_16651 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Vibrational and electronic properties of Al$_{12}$M (M=Cu, Zn) clusters: DFT calculations Rodríguez-Kessler, Peter Ludwig Materials Science 80A50, 82D80 In this work, the vibrational and electronic properties of Al$_{12}$M (Zn, Cu) clusters are investigated using density functional theory (DFT) calculations. The results indicate that the clusters favor low-spin states when evaluated with three different functionals: PBE, PBE0, and TPSSh. Additionally, the doped clusters exhibit lower ionization energy and electron affinity compared to the neutral Al$_{13}$ cluster. The density of states show a higher degree of hybridization in Al$_{12}$Cu compared to Al$_{12}$Zn. |
| title | Vibrational and electronic properties of Al$_{12}$M (M=Cu, Zn) clusters: DFT calculations |
| topic | Materials Science 80A50, 82D80 |
| url | https://arxiv.org/abs/2408.16651 |