Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/86023
Type: Artigo de periódico
Title: Unveiling The Origin Of Oxygen Atomic Impurities In Au Nanowires
Author: Nascimento A.P.F.
San-Miguel M.A.
Da Silva E.Z.
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 O2 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. © 2014 American Physical Society.
Editor: 
Rights: aberto
Identifier DOI: 10.1103/PhysRevB.89.085417
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-84894526526&partnerID=40&md5=a568b01dfdaddb23dd9816114001812f
Date Issue: 2014
Appears in Collections:Unicamp - Artigos e Outros Documentos

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