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Structural and Electronic Properties of Single-Atom Transition Metal-Doped Boron Clusters MB(24) (M = Sc, V, and Mn)
[Image: see text] A theoretical study of geometrical structures, electronic properties, and spectral properties of single-atom transition metal-doped boron clusters MB(24) (M = Sc, V, and Mn) is performed using the CALYPSO approach for the global minimum search, followed by density functional theory...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8600523/ https://www.ncbi.nlm.nih.gov/pubmed/34805674 http://dx.doi.org/10.1021/acsomega.1c03740 |