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Computational study of zinc oxide pure and doped with transition metals: bulk, surfaces, interfaces and nanotubes

Grant number: 16/07954-8
Support Opportunities:Scholarships abroad - Research Internship - Doctorate
Effective date (Start): August 31, 2016
Effective date (End): October 30, 2016
Field of knowledge:Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
Principal Investigator:Julio Ricardo Sambrano
Grantee:Naiara Letícia Marana
Supervisor: Silvia Maria Casassa
Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
Research place: Università degli Studi di Torino (UNITO), Italy  
Associated to the scholarship:13/19713-7 - Computational study of zinc oxide pure and doped with transition metals: bulk, surfaces, interfaces and nanotubes, BP.DR


Zinc Oxide (ZnO) has proven to be a very promising material for use in various electronic devices, for example in catalysis, chemical sensors, solar cells, the synthesis of methanol, photocatalysis, UV light emitting diodes, laser diodes and microsensors. In addition to ZnO bulk, the surfaces, applied to thin films and ZnO nanostructures are also being widely studied and used in electronic devices in general.In spite of the experimental studies carried out, the need for further theoretical study still remain, in particular the ZnO nanostructures, of both structural and electronic propertiesIn this project, a detailed study was developed of structural and electronic properties of the ZnO bulk, as well as of surfaces and nanotubes with ZnO/GaN interface, dopings (Manganese and Aluminum), variation of elastic and piezoelectric constants due to the pressure, and NH3 and CO adsorption on single-walled ZnO nanotubes. But despite the tests already carried out during the project, one analysis in particular would be a major contribution to this project: the topological analysisThe quantum theory in molecules - QTAIM, was developed by Professor Richard Bader, which provides an analysis of the electronic density along the bonding, core, ring and cages, where the critical points are (CP).Although studies have reported the topological analysis, most of them address the study of molecules, and few studies were carried out for crystalline systems, in particular for ZnO. For this reason, this project aims a detailed study of the topological analysis for single-walled nanotubes of ZnO with NH3 and CO adsorption, and also for structures with interfaces, in order to carry out further development about the behavior of connections and the electronic distribution of the material. At the end of this study, papers shall be written in order to scientifically contribute to the QTAIM analysis for crystalline structures in the solid state. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
MARANA, NAIARA L.; CASASSA, SILVIA M.; SAMBRANO, JULIO R.. Adsorption of NH3 with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study. Journal of Physical Chemistry C, v. 121, n. 14, p. 8109-8119, . (13/07296-2, 16/07954-8, 16/07476-9, 13/19713-7)
MARANA, NAIARA LETICIA; CASASSA, SILVIA MARIA; SAMBRANO, JULIO RICARDO. Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations. Chemical Physics, v. 485, p. 98-107, . (13/07296-2, 16/07954-8, 16/07476-9, 13/19713-7)
AMADOR, DAVI H. T.; SAMBRANO, JULIO R.; GARGANO, RICARDO; DE MACEDO, LUIZ GUILHERME M.. Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles. Journal of Molecular Modeling, v. 23, n. 3, . (13/07296-2, 16/07954-8, 16/07476-9, 13/19713-7)

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