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dc.contributor.author | Guajardo-Maturana, Raul | |
dc.contributor.author | Rodríguez-Kessler, Peter L. | |
dc.contributor.author | Muñoz-Castro, Alvaro | |
dc.date.accessioned | 2024-09-12T03:47:26Z | |
dc.date.available | 2024-09-12T03:47:26Z | |
dc.date.issued | 2024-10-01 | |
dc.identifier.issn | 0020-1693 | |
dc.identifier.other | Mendeley: da87390f-53bd-32d6-849f-b7120c553e87 | |
dc.identifier.uri | https://repositorio.uss.cl/handle/uss/11921 | |
dc.description | Publisher Copyright: © 2024 Elsevier B.V. | |
dc.description.abstract | The endohedral metallic fullerenes (EMF), exhibit the interplay between stabilizing interaction and steric hindrance effects owing to the internal size provided by the fullerene cage. The small C 28 fullerene, offers the smallest cavity realized to encapsulate metal ions. The characterized energy minima structure for Ti@C 28 exhibits a non-centered disposition of the Ti atom in a spherical cage, in contrast to Zr@C 28, where Zr atom is located at the very center. Here, we explore variations of the 3d-Ti-π-C 28 bonding interaction from a centered conformation towards the non-centered disposition in comparison to Zr@C 28. Our results show that in such structures, a variation of both electrostatic and orbital character of the metal-cage interaction can be observed. Interestingly, the orbital term is largely favored underlying the more effective bonding in the latter conformation, playing a crucial role in the determination of the coordination mode. In addition, molecular dynamics simulations were employed to determine the endohedral atom variation at 300°K, denoting that Zr@C 28 cage exhibits more structural variation in comparison to Ti@C 28, owing to the movement of a more fitted metal center induces larger variations to the cage distance. | en |
dc.language.iso | eng | |
dc.relation.ispartof | vol. 571 Issue: Pages: 122243 | |
dc.source | Inorganica Chimica Acta | |
dc.title | Which fits better?. Centered and non-Centered coordination modes of small endohedral Fullerenes, insights from Ti@C28 and Zr@C28 | en |
dc.type | Artículo | |
dc.identifier.doi | 10.1016/j.ica.2024.122243 | |
dc.publisher.department | Facultad de Ingeniería, Arquitectura y Diseño |
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