Ab initiostudy 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.

Quantized Evolution of the Plasmonic Response in a Stretched Nanorod

“…mations and stochastic rearrangements. In this process, well-ordered structures can be formed in the junction, associated to nanowires with stable magic radii [25,37], a clear example of which is observed in panel F. Our simulation is in line with previous approaches studying the breaking of metallic nanowires [24,25,[38][39][40].…”

Formation and properties of metallic atomic contacts

“…Calculations reveal that bond breaking forces of linear atomic contacts differ for different metals and depend on the orientation of electrode surfaces (Table 1) [24,25,35,39,45,47,51]. For example, a linear contact from copper atoms is especially strong between the electrodes oriented in the (111) direction and becomes very weak in the (100) orientation.…”

“…The breaking force of an atomic contact depends on surface orientation and is significantly different from that of a perfect crystal (see Table 1) [45,47,51], because the coordination number of the terminal atom depends on the electrode surfaces between which the atomic contact is situated. A change in the coordination number results in an alteration of electronic structure of the atomic contact and, as a consequence, of its interaction with the surface.…”