Estudio TFD de cúmulos de Pt-Ir con geometría prisma triangular
Resumen
En este trabajo, se presenta un estudio sistemático de las propiedades estructurales y electrónicas de cúmulos bimetálicos de Pt6−nIrn donde n = [0 – 6] usando la metodología B3LYP/LanL2DZ en el contexto de la teoría de los funcionales de la densidad (TFD). Las estructuras de los cúmulos puros Pt6 e Ir6 muestran arreglos tridimensionales altamente estables con multiplicidades electrónicas (μ) entre 7 y 13. El cúmulo puro de Pt6 más estable adopta una geometría de prisma triangular. Para la evaluación de los cúmulos dopados Pt6−nIrn (n = [0 – 6]) se determinó la longitud de enlace promedio, las cargas de Mulliken, los orbitales moleculares frontera y el mapeo del potencial electrostático. La evaluación de las propiedades electrónicas y estructurales demuestra que la incorporación de átomos de iridio en cúmulos de platino modifica su reactividad.
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