Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study.
Sci Rep
; 8(1): 6702, 2018 Apr 30.
Article
en En
| MEDLINE
| ID: mdl-29713044
Dirhenium halide dianions received considerable attention in past decades due to the unusual metal-metal quadruple bond. The systematic structural evolution of dirhenium halide clusters has not been sufficiently studied and hence is not well-understood. In this work, we report an in-depth investigation on the structures and electronic properties of doubly charged dirhenium halide clusters Re2X82- (X = F, Cl, Br, I). Our computational efforts rely on the well-tested unbiased CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) method combined with density functional theory calculations. We find that all ground-state Re2X82- clusters have cube-like structures of D4h symmetry with two Re atoms encapsulated in halogen framework. The reasonable agreement between the simulated and experimental photoelectron spectrum of the Re2Cl82- cluster supports strongly the reliability of our computational strategy. The chemical bonding analysis reveals that the δ bond is the pivotal factor for the ground-state Re2X82- (X = F, Cl, Br, I) clusters to maintain D4h symmetric cube-like structures, and the enhanced stability of Re2Cl82- is mainly attributed to the chemical bonding of 5d orbital of Re atoms and 3p orbital of Cl atoms.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Sci Rep
Año:
2018
Tipo del documento:
Article
País de afiliación:
China
Pais de publicación:
Reino Unido