By means of a combination of atomistic and density-functional theory calculations it is shown that small changes in composition, achieved by introducing a small percentage of impurities in a matrix nanoparticle, can have drastic effects on its structure even for quite large nanoparticle sizes, containing up to a few thousand atoms. This has the consequence that the nonscalable regime in binary nanoparticles can extend to significantly larger sizes than in single-component nanoparticles. Specific examples are given for the systems Cu-Ag, Ni-Ag, Co-Ag, Ni-Cu, Co-Au, Ni-Pd, and Rh-Ni.

Tuning the Structure of Nanoparticles by Small Concentrations of Impurities

PANIZON, Emanuele;
2014

Abstract

By means of a combination of atomistic and density-functional theory calculations it is shown that small changes in composition, achieved by introducing a small percentage of impurities in a matrix nanoparticle, can have drastic effects on its structure even for quite large nanoparticle sizes, containing up to a few thousand atoms. This has the consequence that the nonscalable regime in binary nanoparticles can extend to significantly larger sizes than in single-component nanoparticles. Specific examples are given for the systems Cu-Ag, Ni-Ag, Co-Ag, Ni-Cu, Co-Au, Ni-Pd, and Rh-Ni.
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Panizon, Emanuele; Bochicchio, D.; Rossi, G.; Ferrando, R.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11767/33107
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