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Structural and Energetic Properties of Au@Ag and Ag@Au Core-Shell Nanoparticles

Authors:
Ronei Miotto
Luiz Henrique Santos
Ferenc Diniz Kiss
Armando Corbani Ferraz

Keywords: nanoparticle; core-shell; dispersion forces

Abstract:
Using first principles density functional calculations, the stability and structural properties Au@Ag and Ag@Au core shell nanoparticles is explored. Our data shows that the growth of Au shell layers on an Ag core nanoparticle is more likely to happen than the growth of Ag shell layers on an Au core nanoparticle. Our structural analysis indicates that lower coordinated sites experience a bigger contraction when compared to the metallic 12 coordinated sites. In addition, our structural and energetic data for homonuclear Au and Ag nanoparticles indicate that dispersion forces do not decisively influence these properties.

Pages: 28 to 31

Copyright: Copyright (c) IARIA, 2014

Publication date: November 16, 2014

Published in: conference

ISSN: 2308-3530

ISBN: 978-1-61208-380-3

Location: Lisbon, Portugal

Dates: from November 16, 2014 to November 20, 2014