Prediction of dopant atom distribution on nanocrystals using thermodynamic arguments
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Otros documentos de la autoría: Stroppa, Daniel G.; Montoro, Luciano A.; Campello, Antonio; Gracia, Lourdes; Beltran, Armando; Andres, Juan; Leite, Edson R.; Ramírez, Antonio J.
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Título
Prediction of dopant atom distribution on nanocrystals using thermodynamic argumentsAutoría
Fecha de publicación
2014Editor
Royal Society of ChemistryISSN
1463-9076; 1463-9084Cita bibliográfica
Phys. Chem. Chem. Phys., 2014, 16, 1089Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.rsc.org/en/content/articlepdf/2014/cp/c3cp53427hVersión
info:eu-repo/semantics/publishedVersionResumen
A theoretical approach aiming at the prediction of segregation of dopant atoms on nanocrystalline
systems is discussed here. It considers the free energy minimization argument in order to provide the
most likely ... [+]
A theoretical approach aiming at the prediction of segregation of dopant atoms on nanocrystalline
systems is discussed here. It considers the free energy minimization argument in order to provide the
most likely dopant distribution as a function of the total doping level. For this, it requires as input (i) a
fixed polyhedral geometry with defined facets, and (ii) a set of functions that describe the surface energy
as a function of dopant content for different crystallographic planes. Two Sb-doped SnO2 nanocrystalline
systems with different morphology and dopant content were selected as a case study, and the calculation
of the dopant distributions expected for them is presented in detail. The obtained results were compared
to previously reported characterization of this system by a combination of HRTEM and surface energy
calculations, and both methods are shown to be equivalent. Considering its application pre-requisites, the
present theoretical approach can provide a first estimation of doping atom distribution for a wide range of
nanocrystalline systems. We expect that its use will support the reduction of experimental effort for the
characterization of doped nanocrystals, and also provide a solution to the characterization of systems
where even state-of-art analytical techniques are limited. [-]
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Phys. Chem. Chem. Phys., 2014, 16, 1089--1094Derechos de acceso
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