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Electronic, structural properties of ABO4 compounds (A = Ba, Ca, Cd, Sr and Pb and M = Mo and W) and modeling of morphological transformations of their nanoparticles

Grant number: 20/01144-0
Support type:Scholarships in Brazil - Master
Effective date (Start): January 01, 2021
Effective date (End): December 31, 2022
Field of knowledge:Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
Principal researcher:Julio Ricardo Sambrano
Grantee:José Artigas dos Santos Laranjeira
Home Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
Associated research grant:13/07296-2 - CDMF - Center for the Development of Functional Materials, AP.CEPID

Abstract

Knowledge about nanoparticle morphology control mechanisms includes the characteristics of different surfaces of a given crystalline system, which have different electronic and structural properties and, therefore, are responsible for determining their possible applications. In this sense, the purpose of this project is the computational modeling and simulation via density functional theory (DFT) applied to periodic models in order to develop a systematic study of the electronic and structural properties of bulk and surfaces, including the study of morphological transformations of the compounds ABO4 (A = Ba, Ca, Cd and Sr and Pb and M = Mo and W). Wulff's theorem applied to solids construction and the calculation of the relative stability of surfaces will be applied to construct morphological maps that rationally describe the pathways of morphological transformations using a mathematical approach using matrices and graphs. Successful modeling of nanoparticles depends on an accurate simulation of each of its faces, so knowing which arrangement of the outermost atoms corresponds to the lowest energy geometry is a crucial factor in successfully determining and providing accurate information to respect its structural and electronic properties. This research can help experimentalists to understand and direct the control of nanocrystal shape synthesis through knowledge of its properties and can provide a very useful indication of unknown properties and possible applications for these materials. The proposed methodology could be applied to any solid-state systems. (AU)

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