Suspended gold nanowires have recently been made in an ultrahigh vacuum and were imaged by electron microscopy. Using realistic molecular dynamics simulation, we study the mechanisms of formation, evolution, and breaking of these atomically thin Au nanowires under stress. We show how defects induce the formation of constrictions that eventually will form the one-atom chains. We find that these chains, before breaking, are five atoms long, which is in excellent agreement with experimental results. After the nanowire’s rupture, we analyze the structure of the Au tip, which we believe will be universally present due to its highly symmetric nature.

Real time imaging experiments with metal nanowires (NWs), in particular gold under stress, that show their formation, evolution, and breaking, were obtained with high resolution electron microscopy. In order to understand these results, we use density functional theory (DFT) based methods to simulate the evolution of Au NWs. First we use a tight-binding molecular dynamics (TBMD) method to understand the mechanisms of formation of very thin gold NWs. We present realistic simulations for the breaking of these NWs, whose main features are very similar to the experimental results. We show how defects lead to the formation of one-atom constrictions in the Au NW, which evolves into a one-atom-thick necklace chain. Similarly to the experimental results, we obtain that these necklaces can get as long as five-atoms from apex to apex. Before breaking, we obtain relatively large Au-Au bond distances, of the order of 3.0–3.1 Å. A further pull of the wire causes a sudden increase of one of the bond distances, indicating the breaking of the NW. To get some more insight into the electronic structure aspects of this problem, we considered several of our tight-binding structures before breaking and studied them in detail using an ab initio method based on the DFT. By pulling the wire quasi-statically in this case, we also observed the breaking of the wire at similar distances as in the TBMD. This result was independent of the exchange-correlation potential used—either the local density approximation (LDA) or the generalized gradient approximation (GGA). The pulling force before rupture was obtained as 2.4 nN for the LDA, and 1.9 nN for the GGA. Finally, we also present a detailed analysis of the electronic structure properties for the Au neck atoms, such as the density of states and charge densities, for some configurations before the rupture.

The nucleation of Ag on α-Ag₂WO₄is investigated at atomic-scale by TEM and FE-SEM techniques. Ag-3 and Ag-4 centers of the (100) sub-surface are the most favorable to diffuse to form metallic Ag.

Exploiting the plasmonic behavior of Ag nanoparticles grown on α -Ag ₂ WO ₄ is a widely employed strategy to produce efficient photocatalysts, ozone sensors, and bactericides. However, a description of the atomic and electronic structure of the semiconductor sites irradiated by electrons is still not available. Such a description is of great importance to understand the mechanisms underlying these physical processes and to improve the design of silver nanoparticles to enhance their activities. Motivated by this, we studied the growth of silver nanoparticles to investigate this novel class of phenomena using both transmission electron microscopy and field emission scanning electron microscopy. A theoretical framework based on density functional theory calculations (DFT), together with experimental analysis and measurements, were developed to examine the changes in the local geometrical and electronic structure of the materials. The physical principles for the formation of Ag nanoparticles on α -Ag ₂ WO ₄ by electron beam irradiation are described. Quantum mechanical calculations based on DFT show that the (001) of α -Ag ₂ WO ₄ displays Ag atoms with different coordination numbers. Some of them are able to diffuse out of the surface with a very low energy barrier (less than 0.1 eV), thus, initiating the growth of metallic Ag nanostructures and leaving Ag vacancies in the bulk material. These processes increase the structural disorder of α -Ag ₂ WO ₄ as well as its electrical resistance as observed in the experimental measurements.