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DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMg(n) (n = 2–12) Clusters
[Image: see text] Gas-phase NbMg(n) (n = 2–12) clusters were fully searched by CALYPSO software, and then the low-energy isomers were further optimized and calculated under DFT. It is shown that the three lowest energy isomers of NbMg(n) (n = 3–12) at each size are grown from two seed structures, i....
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10633863/ https://www.ncbi.nlm.nih.gov/pubmed/37970033 http://dx.doi.org/10.1021/acsomega.3c05113 |