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Analysis of the atomic mobility of nanoparticles and nanoalloys of transition metals

Grant number: 14/01174-5
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): April 01, 2014
Effective date (End): March 31, 2016
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal Investigator:Rodrigo Queiroz de Albuquerque
Grantee:Renato Grigolon Capelo
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil


Understanding the properties of nanoalloys (NLs) and nanoparticles (NPs) of transition metals is very important for the development of new NLs or NPs with desired catalytic properties. Theoretical tools such as molecular dynamics are an efficient way to investigate the properties of these particles. In this project, we analyze the melting point of NPs of Au, Pt, Ni, and Pd through their respective atomic mobilities (MSD), using molecular dynamics simulations at various temperatures. Trends of MSD obtained for NPs and bimetallic NLs (AuxPty and NixPdy) with differentcompositions and sizes are also investigated and the results will be used to discuss their relative stabilities.

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)
GONCALVES E SILVA, FABIANA R.; CAPELO, RENATO G.; ALBUQUERQUE, RODRIGO Q. Recent advances in lanthanide spectroscopy in Brazil. Journal of Luminescence, v. 170, n. 2, SI, p. 472-483, FEB 2016. Web of Science Citations: 4.
CAPELO, RENATO G.; LEPPERT, LINN; ALBUQUERQUE, RODRIGO Q. The Concept of Localized Atomic Mobility: Unraveling Properties of Nanoparticles. Journal of Physical Chemistry C, v. 118, n. 37, p. 21647-21654, SEP 18 2014. Web of Science Citations: 8.

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