Structural effects of alkali-metals on the B12skeleton
Autor
Hernández-Juárez G.
Ravell E.
Arcudia J.
Zarate X.
Cui Z.-H.
Merino G.
Barroso J.
Resumen
After an exhaustive exploration of the potential energy surface of B12E- and B12E2 (E = Li-Cs) systems, it was found that for the anionic series, a cage-type and a quasi-planar structure (very similar to the naked B12 cluster) compete to be the putative global minimum. For neutral systems, competition arises between the quasi-planar cluster and a double-ring with the alkali-metals on the highest-symmetry axis. The chemical bonding analyses show that for the entire series, the interaction, predominantly electrostatic, is essentially indistinguishable regardless of the alkali-metal and insufficient for determining the isomeric preference. The isomerization energy decomposition analysis (IEDA) reveals that in the anions, the structural change in the lighter complexes is possible because of the relatively low energy required for the boron skeleton deformation, as opposed to the case of heavy metals. In the case of the neutral systems, the factor determining one isomer over the other corresponds to that of the energy deformation of the alkali-metal dimer. © 2020 the Owner Societies.
Colecciones
Ítems relacionados
Mostrando ítems relacionados por Título, autor o materia.
-
Article
Unveiling the electronic and structural consequences of removing two electrons from B12H122− (2024)
Hernández-Juárez, Gerardo; Vásquez-Espinal, Alejandro; Murillo, Fernando; Quintal, Alan; Ortíz-Chi, Filiberto; Zarate, Ximena; Barroso, Jorge; Merino, Gabriel (Royal Society of Chemistry, 2023)The notion that a regular icosahedron is unattainable in neutral B12H12 has persisted for nearly 70 years. This is because 24 valence electrons are used for B-H bonds, while another 24 electrons are necessary to maintain ... -
Article
Boron Nanowheels with Axles Containing Noble Gas Atoms: Viable Noble Gas Bound M©B10 − Clusters (M=Nb, Ta) (2020)
Pan S.; Kar S.; Saha R.; Osorio E.; Zarate X.; Zhao L.; Merino G.; Chattaraj P.K. (Wiley-VCH Verlag, 2018) -
Article
Sensing mechanism elucidation of a chemosensor based on a metal-organic framework selective to explosive aromatic compounds (2020)
Hidalgo-Rosa Y.; Treto-Suárez M.A.; Schott E.; Zarate X.; Páez-Hernández D. (John Wiley and Sons Inc., 2020)