The conductance and mechanical properties of contaminated gold nanowires were studied using first principle calculations. Nanowires containing internal impurities of H2O or O2 were elongated along two different directions. It was found that both impurities interact with the gold atoms to reduce the electron density and increase the bond strength in their vicinity. From a mechanical viewpoint, the simulations show that the internal impurities do not transmigrate to the surface and never end up in the single atom chain. Therefor they do not affect the fracture strength but do decrease the strain at fracture. A variety of conductance effects were observed depending on the type and location of the impurity. The O2 impurity has more impact on the conductance. The O2 reduce the conductance when it is close to the gold atoms in the main pathway. However, at the late stages of the elongation both impurities are located far from the main pathway and had only little influence on the conductance.
Citation: Modeling and Simulation in Materials Science and Engineering
Pub Type: Journals
Nanowire, Gold, Impurity, O2, H2O