Interaction in multilayer clusters: A theoretical survey of [Sn@Cu12@Sn20]12-, a three-layer matryoshka-like intermetalloid
Autor
Rauhalahti M.
Muñoz-Castro A.
Resumen
[Sn@Cu12@Sn20]12- represents an archetypal intermetalloid structure composed of several concentric polyhedral shells displaying a highly spherical shape. This feature paves the way to understanding the electronic structure of multilayered structures in terms of interacting superatomic shells. As a result, [Sn@Cu12@Sn20]12- can be regarded formally as [{Sn@Cu12}4-@{Sn20}8-], which ensures a favorable electronic configuration with a sizable HOMO-LUMO gap for the inner core [Sn@Cu12]4-. The interaction between the [Sn@Cu12]4- and [Sn20]8- layers involves a concentric bonding interaction of s-, p- and d-type. The approach employed here is suggested and demonstrated to be a useful strategy for rationalizing multilayer endohedral clusters, which can be extended to nanoparticles or even to less symmetrical systems. © The Royal Society of Chemistry 2015.
Colecciones
Ítems relacionados
Mostrando ítems relacionados por Título, autor o materia.
-
Article
Expansion of Magnetic Aromaticity Criteria to Multilayer Structures: Magnetic Response and Spherical Aromaticity of Matryoshka-Like Cluster [Sn@Cu12@Sn20]12− (2020)
Kulichenko M.; Fedik N.; Boldyrev A.; Muñoz-Castro A. (Wiley-VCH Verlag, 2020) -
Article
Spin-orbit effect into isomerization barrier of small gold Clusters. Oh ↔ D2h Fluxionality of the Au62+ cluster Investigated by relativistic methods (2020)
Muñoz-Castro A.; Paez-Hernandez D.; Arratia-Perez R. (Elsevier B.V., 2017) -
Article
Systematic cluster growth: a structure search method for transition metal clusters (2021)
Rodríguez-Kessler, P. L.; Rodríguez-Domínguez, Adán R.; Muñoz-Castro, Alvaro (Royal Society of Chemistry, 2021-02-28)The systematic cluster growth (SCG) method is a biased structure search strategy based on a seeding process for investigating the structural evolution and growth pattern of transition metal clusters. In SCG, a set of initial ...