On the morphology of BaMoO4 crystals: A theoretical and experimental approach
作者： Marisa C. Oliveira , Lourdes Gracia , Içamira C. Nogueira , Maria Fernanda C. Gurgel , Jose Manuel R. Mercury
关键词: First principle 、 Rietveld refinement 、 Diffraction 、 Surface (mathematics) 、 Morphology (linguistics) 、 Surface energy 、 Density functional theory 、 Crystallography 、 Chemical physics 、 Wulff construction
摘要: BaMoO4 crystals were obtained by a co-precipitation method, and their structures characterized X-ray diffraction Rietveld refinement techniques. Field emission scanning electron microscopy was utilized to investigate the morphology of as-synthesized aggregates.- Through systematic first principle calculations within density functional theory method at B3LYP level, we investigated structure; surface stability (001), (101), (110), (100), (111), (112) surfaces; morphological transformations BaMoO4. The relative surfaces energies further varied predict complete map available morphologies through Wulff construction approach. This revealed that experimental theoretical coincided when energy values (001) decreased while those (100) (101) facets increased simultaneously. Analysis showed electronic properties associated with presence undercoordinated [BaOx] (x = 4, 5, 6) [MoOy] (y 3) clusters. presented results provide comprehensive catalog most likely be present under realistic conditions, will serve as starting point for future studies on chemistry crystals.
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