| Full text | |
| Author(s): |
Oliveira, Marisa C.
;
Gracia, Lourdes
;
Nogueira, Icamira C.
;
Gurgel, Maria Fernanda C.
;
Mercury, Jose Manuel R.
;
Longo, Elson
;
Andres, Juan
Total Authors: 7
|
| Document type: | Journal article |
| Source: | Crystal Research and Technology; v. 51, n. 10, p. 634-644, OCT 2016. |
| Web of Science Citations: | 5 |
| Abstract | |
BaMoO4 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 BaMoO4. 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 {[}BaOx] (x = 4, 5, and 6) and {[}MoOy] (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 BaMoO4 crystals. (AU) | |
| FAPESP's process: | 12/14468-1 - Development and theoretical-experimental interpretation of BaZrO3@ZnS system |
| Grantee: | Mateus Meneghetti Ferrer |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| FAPESP's process: | 13/26671-9 - Theoretical and experimental study of multifunctional semiconductors |
| Grantee: | Amanda Fernandes Gouveia |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| FAPESP's process: | 13/07296-2 - CDMF - Center for the Development of Functional Materials |
| Grantee: | Elson Longo da Silva |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 14/04350-9 - Theoretical studies of BaZrO3 decorated with ZnS |
| Grantee: | Mateus Meneghetti Ferrer |
| Support Opportunities: | Scholarships abroad - Research Internship - Doctorate |