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(meta)stability of transition metal at finite temperature

Grant number: 14/22044-2
Support Opportunities:Scholarships abroad - Research Internship - Doctorate
Effective date (Start): August 01, 2015
Effective date (End): July 31, 2016
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Juarez Lopes Ferreira da Silva
Grantee:Diêgo Guedes Sobrinho
Supervisor: Matthias Scheffler
Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Research place: Max Planck Society, Berlin, Germany  
Associated to the scholarship:13/15112-9 - Ab initio study of the effects of ligands on the atomic structure, electronic stability and transition metal nanoclusters, BP.DR


Finding and describing stable and metastable structures of metal - and in particular gold - nanoclusters, taking into account the environment, like solid supports and molecules in a colloidal suspensions, is one outstanding challenge for the theoretical methods in the material science. State-of-the-art quantum- mechanics methods are widely employed for studying nanoclusters systems at T = 0 K. However, the (Boltzmann) sampling of the phase space is necessary if thermodynamics properties, at the atomistic scale, are sought. Parallel tempering based on ab initio molecular dynamics method (PTMD) is an unmatched tool for the unbiased sampling of the phase space. In that range of sizes of several tens of atoms, gold clusters have been shown to often display several isomers at competing total energy, and low interconversion barriers (fluxionality) between the isomers. In this project, we propose the use of the PTMD algorithm, based on density functional theory (DFT) for the description of the electronic structure, in the the investigation of the (meta)stability of Au nanoclusters in that range of sizes at finite temperature, including the effect of ligands, described as an atmosphere of molecules at a given pressure and temperature. (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)
GUEDES-SOBRINHO, DIEGO; WANG, WEIQI; HAMILTON, IAN P.; DA SILVA, JUAREZ L. F.; GHIRINGHELLI, LUCA M.. (Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature. Journal of Physical Chemistry Letters, v. 10, n. 3, p. 685-692, . (17/11631-2, 14/22044-2)

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