Theoretical studies on nanocrystals

• Grant number: 22/08048-1
• Support Opportunities: Research Grants - Visiting Researcher Grant - International
• Start date: September 20, 2022
• End date: September 16, 2023
• Field of knowledge: Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
• Principal Investigator: Edson Roberto Leite
• Grantee: Edson Roberto Leite
• Visiting researcher: Juan Manoel Andrés Bort
• Visiting researcher institution: Universitat Jaume I, Spain
• Host Institution: Centro Nacional de Pesquisa em Energia e Materiais (CNPEM). Ministério da Ciência, Tecnologia e Inovação (Brasil). Campinas , SP, Brazil
• Associated research grant: 13/07296-2 - CDMF - Center for the Development of Functional Materials, AP.CEPID

Abstract

In this project we are proposing the visit of Prof. Dr. Juan Andrés Bort (for a period of one year) to assist the creation/implementation of the LNNano/CNPEM materials theory group. Prof. Juan will act directly in the implementation of theoretical and computational chemistry methodologies, in particular, the combination of first principles calculations (which basically involves DFT calculations) with an algorithm based on the Wulff construction, to predict the evolution of the nanocrystals morphology of materials that are being developed here at LNNano. (AU)

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)

GOUVEIA, AMANDA F.; ALDAO, CELSO M.; PONCE, MIGUEL A.; LEITE, EDSON R.; LONGO, ELSON; ANDRES, JUAN. The hinge morphology of SnO2 as multifunctional semiconductor: What we can learn from simulations, theory, and experiments. Applied Surface Science, v. 622, p. 15-pg., 2023-03-06. (13/07296-2, 22/08048-1)

GOUVEIA, AMANDA F.; LEMOS, SAMANTHA C. S.; LEITE, EDSON R. R.; LONGO, ELSON; ANDRES, JUAN. Back to the Basics: Probing the Role of Surfaces in the Experimentally Observed Morphological Evolution of ZnO. NANOMATERIALS, v. 13, n. 6, p. 15-pg., 2023-03-01. (13/07296-2, 22/08048-1)