Unveiling the origin of oxygen atomic impurities in Au nanowires

作者：Nascimento A P F^*; San Miguel Miguel A; da Silva E Z

来源：Physical Review B, 2014, 89(8): 085417.

DOI：10.1103/PhysRevB.89.085417

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.

• 出版日期2014-2-20