Surface Evolution of Cu–Ag Bimetallic Systems: From Experiments to Molecular Dynamics Simulation

Abstract

In this article, we prepare corncob-like Cu–Ag and core–shell Cu@Ag bimetallic structures by controlling the concentration of Ag and Cu salts via a galvanic replacement reaction. Moreover, the structure evolution and electrical resistivity of the Cu–Ag corncob nanoparticle deposits were investigated upon heating up to 260 °C by experiments. Afterward, the effect of the distinctiveness and arrangement (such as core@shell, bifacial Janus, and nanowire structure) on the sintering behavior of Cu–Ag systems was investigated by molecular dynamics simulation. The results revealed that both the Ag–Cu ratio and the special structure in the initial stage as well as the sintering temperature play important roles in the morphological formation. Despite limited experimental observation of the structure evolution during sintering, the MD simulation provides a powerful tool to monitor the atom trajectory. The combined information from our experiment and molecular dynamics (MD) results will give guidelines for choosing the preferred structure of Cu–Ag systems when aiming at certain sintering properties.

A collaborative diffusion mechanism of multiple atoms during Cu–Ag bimetal surface reconstruction

“…Liang et al investigated the structural evolution of various Cu-Ag nanoparticles by using molecular dynamics (MD) simulation, and found that the surface morphology and structure changed significantly at different temperatures. 39 Monte Carlo simulation was used to calculate the segregation isotherms and determine the segregation equilibrium of the Ag/Cu(111) surface. 40 Herein, we further investigated the segregation process of Cu-Ag bimetallic nanoparticles (NPs) before and after CO adsorption.…”

Single-Particle Investigation of Plexcitons in Bimetallic Nanorods

“…Bimetallic nanostructure-based plasmonic systems have a significant advantage over their monometallic counterparts due to the spectral tunability of the localized plasmon resonances arising from the compositional difference. − Herein, we investigate the strong plasmon-exciton coupling interactions of bimetallic gold-silver core-shell NRs with the J -aggregate of the cationic cyanine dye, 1,1′-diethyl-2,2′-cyanine iodide (Cy). The nanostructure with Au NRs as the core and silver as the shell (hereafter referred as Au@Ag NRs) is employed as an effective plasmonic material where the Ag shell thickness is used as the parameter for fine-tuning the plasmon resonance to establish a perfect resonance with the excitonic counterparts. , The ensemble-level plasmon-exciton coupling is monitored using UV–vis absorption spectroscopy, whereas DFM is adopted to monitor these interactions at the single-particle level.…”

Capping Layer Determined Self-assembly of Au–Ag Bimetallic Janus Nanoparticles at An Oil/Water Interface by Molecular Dynamics Simulations

“…22−24 However, there are rare experimental investigations on the self-assembly dynamics process of BJNPs. 25 In addition, molecular dynamics (MD) simulations are mainly focused on exploring the stability, 26 formation, 27,28 and melting behavior 29 of BJNPs. A physical picture that captures the detailed mechanisms of BJNP selfassembly, which is crucial for precise control in metamaterial synthesis, remains elusive.…”

“…The self-assembly of NPs provides a simple and powerful way to achieve ordered and well-defined nanoarchitecture. − These complex NP superstructures with unique and enhanced properties can satisfy advanced technological requirements, such as photovoltaics, energy, and storage devices. ,− The excellent physicochemical properties of BJNPs make them ideal building blocks self-assembled to form functional nanoarchitecture. − However, there are rare experimental investigations on the self-assembly dynamics process of BJNPs . In addition, molecular dynamics (MD) simulations are mainly focused on exploring the stability, formation, , and melting behavior of BJNPs. A physical picture that captures the detailed mechanisms of BJNP self-assembly, which is crucial for precise control in metamaterial synthesis, remains elusive.…”