Planar Elongated B12 Structure in M3B12 Clusters (M = Cu-Au)
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Fecha
2023-01
Profesor/a Guía
Facultad/escuela
Idioma
en
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MDPI
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Licencia CC
Atribución 4.0 Internacional (CC BY 4.0)
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https://creativecommons.org/licenses/by/4.0/deed.es
Resumen
Here, it is shown that the M3B12 (M = Cu-Au) clusters’ global minima consist of an elongated planar B12 fragment connected by an in-plane linear M3 fragment. This result is striking since this B12 planar structure is not favored in the bare cluster, nor when one or two metals are added. The minimum energy structures were revealed by screening the potential energy surface using genetic algorithms and density functional theory calculations. Chemical bonding analysis shows that the strong electrostatic interactions with the metal compensate for the high energy spent in the M3 and B12 fragment distortion. Furthermore, metals participate in the delocalized π-bonds, which infers an aromatic character to these species. © 2022 by the authors.
Notas
Indexación: Scopus
Palabras clave
Aromaticity, Boron clusters, Chemical bonding, DFT computations, Group 11 metals, Potential energy surface
Citación
Molecules Volume 28, Issue 1January 2023 Article number 236
DOI
10.3390/molecules28010236