相关论文: Does the melting behavior in ultrathin metallic na…
We have investigated the melting behavior of ultra-thin copper nanowires using classical molecular dynamics simulations. The caloric curves of cylindrical multi-shell copper nanowires showed an insight into the specific phase transition.…
The thermal stability and melting behavior of ultrathin titanium nanowires with multi-shell cylindrical structures are studied using molecular dynamic simulation. The melting temperatures of titanium nanowires show remarkable dependence on…
The thermal stabilization of thin gold nanowires with a diameter of about 2 nm by surfactants is investigated by means of classical molecular dynamics simulations. While the well-known melting point depression leads to a much lower melting…
The temperature dependence of structural properties for infinitely long gold nanowires is studied. The molecular dynamics simulation method and the embedded-atom potential are used. The wires constructed at T=0 K with a face-centered cubic…
In the process of molecular dynamics simulation studies of gold nanowires an interesting structure is discovered. This is a finite double-wall nanowire with a large empty core similar to single-wall and double-wall carbon nanotubes. The…
We present a detailed molecular-dynamics study of the melting, freezing, and coalescence of gold nanoclusters within the framework of the embedded-atom method. Concerning melting, we find the process to first affect the surface…
We construct a simple thermodynamic model to describe the melting of a supported metal nanoparticle with a spherically curved free surface both with and without surface melting. We use the model to investigate the results of recent…
In order to understand properties of ultrathin copper nanowires, we have simulated several copper nanowires using classical molecular dynamic simulations. As the temperature increases, copper nanowires were transformed into structures of…
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that…
We present an extensive but concise review of our present understanding, largely based on theory and simulation work from our group, on the equilibrium behavior of solid surfaces and nanosystems close to the bulk melting point. In the first…
We describe a simple model for the melting and optical properties of a DNA/gold nanoparticle aggregate. The optical properties at fixed wavelength change dramatically at the melting transition, which is found to be higher and narrower in…
Molecular dynamics simulations show that gold clusters with about 600--3000 atoms crystallize into a Mackay icosahedron upon cooling from the liquid. A detailed surface analysis shows that the facets on the surface of the Mackay icosahedral…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
The temperature distribution in nanowires due to Joule heating is studied analytically using a continuum model and a Green's function approach. We show that the temperatures reached in nanowires can be much lower than that predicted by bulk…
Metallic nanowires are known to break into shorter fragments due to the Rayleigh instability mechanism. This process is strongly accelerated at elevated temperatures and can completely hinder the functioning of nanowire-based devices like…
The formation of gold nanowires in vacuum at room temperature reveals a periodic spectrum of exceptionally stable diameters. This is identified as shell structure similar to that which was recently discovered for alkali metals at low…
The melting of metallic nanoparticles is governed by surface pre-melting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this classical view, we report facet-dependent surface pre-melting…
While most of the experimental studies are dealing with partially oxidized metallic nanosolids, their behaviour is not well understood theoretically. To this end we utilized molecular dynamics simulation and charge-optimized many-body…
We consider the surface melting of metal nanowires by solving a phenomenological two-parabola Landau model and by conducting molecular dynamics simulations of nickel and aluminium nanowires. The model suggests that surface melting will…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…