Theoretical study of nanostructures and complex materials

• Grant number: 13/02032-7
• Support type: Research Grants - Visiting Researcher Grant - International
• Duration: August 01, 2013 - July 31, 2014
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal researcher: Edison Zacarias da Silva
• Grantee: Edison Zacarias da Silva
• Visiting researcher: Miguel Ángel San Miguel Barrera
• Visiting researcher institution: Universidad de Sevilla (US), Spain
• Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated research grant: 10/16970-0 - Computational modeling of condensed matter: a multiscale approach, AP.TEM

Abstract

The present proposal is for a visit of Prof. Miguel Sam Miguel to the Institute of Physics Gleb Wataghin UNICAMP to continue an ongoing scientific collaboration of the IFGW (MC)2 and the University of Sevilha (Spain) groups. This project aims to aggregate competences in materials Science problems. At UNICAMP, our (MC)2 uses computer simulations to study many problems in condensed matter and nanoscience and Prof. San Miguel is specialist in computer simulations of complex surfaces and interfaces an catalysis among other problems. During this visit research projects listed below will be developed with the IFGW researchers. This project also aims to start collaboration with the research group led by Prof Elson Longo in the Instituto Nacional de Ciência e Tecnologia dos Materiais (INCTM). In this collaboration we will use electronic structure methods in order to address some problems experimentally and theoretically studied by the researchers of INCTM. The projects at IFGW are:Metallic nanowires supported on surfaces: (a) Formation of dimers on metallic surfaces (ongoing project). (b) Nanowire formation on metallic surfaces. (c) Structure of metallic interfaces: transition metal films on NiAl(110). (d) Pathways for impurity formation in gold nanowires. Use of Quantum Monte Carlo: (e) Application of Quantum Monte Carlo to the study of metallic dimes. Projects in the collaboration with INCTM are: Theoretical study of the nucleation mechanism and the copper oxide growth: (f) Computer simulations of the formation of solid state copper oxide, from Cu2+ ions in aqueous solution. Silver filament synthesis for electronic bombardment on ±-Ag2WO4: (g) Computer simulations da of the formation of silver nanowires from ±-Ag2WO4 crystals. During this stay Prof. San Miguel will also teach an advanced postgraduate course as a regular course in the Postgraduate Program at IFGW on Complex Interfaces and surfaces, he will take part on group activities, seminars and discussions with researchers and students along with the research projects presented above. (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)

SAN-MIGUEL, MIGUEL A.; AMORIM, EDGARD P. M.; DA SILVA, E. Z. NiAl(110) Surface as a Template for Growing Transition Metal Linear Atomic Chains: A DFT Investigation. Journal of Physical Chemistry C, v. 119, n. 5, p. 2456-2461, FEB 5 2015. Web of Science Citations: 2.

PEREIRA, WYLLAMANNEY DA SILVA; ANDRES, JUAN; GRACIA, LOURDES; SAN-MIGUEL, MIGUEL A.; DA SILVA, EDISON Z.; LONGO, ELSON; LONGO, VALERIA M. Elucidating the real-time Ag nanoparticle growth on alpha-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights. Physical Chemistry Chemical Physics, v. 17, n. 7, p. 5352-5359, 2015. Web of Science Citations: 31.