INVESTIGADORES
MENDIVE Cecilia Beatriz
congresos y reuniones científicas
Título:
Mullite-type materials and a new characterization tool for lone electron pairs: Liebau Density Vector
Autor/es:
CURTI M.; GESING TH. M.; MURSHED M.M.; BREDOW T.; MENDIVE C.
Lugar:
Mar del Plata
Reunión:
Congreso; X Reunión de la Asociación Argentina de Cristalografía; 2014
Institución organizadora:
Asociación Argentina de Cristalografía
Resumen:
The lone electron pair (LEP) in the Bi2M4O9/10mullite-type family of compounds was studied by means of HF - DFT hybrid quantum chemical calculations. A new parameter, termed Liebau Density Vector, was applied in order to characterize the asymmetry in the LEP electronic distribution. Unlike the Wang - Liebau parameter, based on geometric considerations, the Liebau density vector can be graphically depicted to link the charge distribution to the coordination sphere surrounding the LEP bearing cation. This new tool was used to analyze the LEP in different members of this family. For Bi2Al4O9, the high pressure behavior was also examined.
