Unveiling the origin of oxygen atomic impurities in Au nanowires

Autor(es)

Nascimento, A. P. F. ; San-Miguel, Miguel A. ; da Silva, E. Z.

• Tipo de documento: Artigo Científico
• Fonte: PHYSICAL REVIEW B; v. 89, n. 8, p. 6-pg., 2014-02-20.

Resumo

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. (AU)

• Processo FAPESP: 10/16970-0 - Modelagem computacional da matéria condensada: uma abordagem em múltiplas escalas
• Beneficiário: Alex Antonelli
• Modalidade de apoio: Auxílio à Pesquisa - Temático