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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

The Concept of Localized Atomic Mobility: Unraveling Properties of Nanoparticles

Full text
Author(s):
Capelo, Renato G. [1] ; Leppert, Linn [2] ; Albuquerque, Rodrigo Q. [1]
Total Authors: 3
Affiliation:
[1] Univ Sao Paulo, Sao Carlos Inst Chem IQSC, BR-13560970 Sao Carlos, SP - Brazil
[2] Univ Bayreuth, D-95440 Bayreuth - Germany
Total Affiliations: 2
Document type: Journal article
Source: Journal of Physical Chemistry C; v. 118, n. 37, p. 21647-21654, SEP 18 2014.
Web of Science Citations: 8
Abstract

The concept of short time scale mean-square displacement (MSD) was used to get a picture of the distribution of atomic mobilities in different layers and regions of Au and Pt nanoparticles (NPs). The NPs were simulated in vacuum at different temperatures using molecular dynamics and the embedded-atom model. The calculated atomic mobilities were greater for atoms located at corner positions, followed by atoms on edges and planes, independently of the layer analyzed. The short time scale MSD was revealed to be an excellent alternative to predict melting temperatures of small (<100 atoms) transition-metal NPs. Finally, the combination of classical (MSD) and quantum (density of states) properties brought some insight into how the catalytic activity may locally change over the NP surface. The trends found for subnanometer-sized NPs indicate that corner, kinks, and defect regions play a major role for the catalytic activity of these particles. (AU)

FAPESP's process: 14/02071-5 - Theoretical investigation of the aggregation of cationic complexes of Ir(III) with potential application in LECs and OLEDs
Grantee:Rodrigo Queiroz de Albuquerque
Support type: Regular Research Grants
FAPESP's process: 12/02955-5 - Spectroscopic study of supramolecular systems assembled from zeolite l nanocrystals and their use in water decontamination with sunlight
Grantee:Rodrigo Queiroz de Albuquerque
Support type: Regular Research Grants
FAPESP's process: 14/01174-5 - Analysis of the atomic mobility of nanoparticles and nanoalloys of transition metals
Grantee:Renato Grigolon Capelo
Support type: Scholarships in Brazil - Scientific Initiation