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On the morphology of BaMoO 4 crystals: A theoretical and experimental approach
Author(s) -
Oliveira Marisa C.,
Gracia Lourdes,
Nogueira Içamira C.,
Gurgel Maria Fernanda C.,
Mercury Jose Manuel R.,
Longo Elson,
Andrés Juan
Publication year - 2016
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.201600227
Subject(s) - morphology (biology) , materials science , surface (topology) , diffraction , precipitation , surface energy , density functional theory , chemical physics , crystallography , computational chemistry , chemistry , optics , geometry , physics , genetics , mathematics , meteorology , composite material , biology
BaMoO 4 crystals were obtained by a co‐precipitation method, and their structures were characterized by X‐ray diffraction and Rietveld refinement techniques. Field emission scanning electron microscopy was utilized to investigate the morphology of the as‐synthesized aggregates.‐ Through systematic first principle calculations within the density functional theory method at the B3LYP level, we investigated the structure; the surface stability of the (001), (101), (110), (100), (111), and (112) surfaces; and the morphological transformations of BaMoO 4 . The relative surfaces energies were further varied to predict a complete map of the available morphologies through a Wulff construction approach. This revealed that the obtained experimental and theoretical morphologies coincided when the surface energy values of the (001) surface decreased while those of the (100) and (101) facets increased simultaneously. Analysis of the surface structures showed that the electronic properties were associated with the presence of undercoordinated [BaO x ] ( x = 4, 5, and 6) and [MoO y ] ( y = 3) clusters. The presented results provide a comprehensive catalog of the morphologies most likely to be present under realistic conditions, and will serve as a starting point for future studies on the surface chemistry of BaMoO 4 crystals.