Ab initio study of the mechanical and transport properties of pure and contaminated silver nanowires

Abstract

The mechanical properties and conductance of contaminated and pure silver nanowires were studied using density functional theory (DFT) calculations. Several nanowires containing O2 on their surfaces were elongated along two different directions. All of the NWs thinned down to single atom chains. In most simulations, the breaking force was not affected by the presence of the O2, and similar fracture strengths of ≈1 nN were computed for the pure and impure NWs. When the O2 became incorporated in the single atom chain, the fracture occurred at the Ag–O bond and a lower fracture strength was found. All of the simulations showed that the impurity interacted with the silver atoms to reduce the electron density in its nearby vicinity. A variety of conductance effects were observed depending on the location of the impurity. When the impurity migrated during the elongation to the thinnest part of the NW, it reduced the conductance significantly, and an ≈1 G0 conductance (usually associated with a single atom chain) was calculated for three- and two-dimensional structures. When the impurity was adjacent to the single atom chain, the conductance reduced almost to zero. However, when it stayed far from the thinnest part of the NW, the impurity had only a small influence on the conductance.