Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/73299
Type: Artigo de periódico
Title: Unveiling the origin of oxygen atomic impurities in Au nanowires
Author: Nascimento, APF
San-Miguel, MA
da Silva, EZ
Abstract: The appearance of unusually large Au-Au bond distances in linear atomic chains (LACs) of Au nanowires is commonly attributed to the presence of atomic impurities. However, the origin of those contaminants is unknown. We present a study based on density functional theory calculations using quasistatic (T = 0) and finite-temperature ab initio molecular-dynamics simulations of a possible route for the formation of atomic impurities in Au nanowires. This process starts with the adsorption of an O-2 molecule followed by a CO molecule on Au LACs, leading to the formation of an intermediate O2CO complex. Upon thermal activation at finite temperatures, the complex is able to proceed to oxidation forming a CO2 molecule and leaving an atomic O impurity in the Au LAC.
Country: EUA
Editor: Amer Physical Soc
Rights: aberto
Identifier DOI: 10.1103/PhysRevB.89.085417
Date Issue: 2014
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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