Related papers: Melting Point Shift in Supported Metal Nanocluster…
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…
This paper presents a comprehensive analysis of simple models useful to analyze the growth of nanostructures obtained by cluster deposition. After detailing the potential interest of nanostructures, I extensively study the first stages of…
Unsupervised machine learning methods are used to identify structural changes using the melting point transition in classical molecular dynamics simulations as an example application of the approach. Dimensionality reduction and clustering…
The abundances of light clusters within a formalism that considers in-medium effects are calculated using several relativistic mean-field models, with both density-dependent and density-independent couplings. Clusters are introduced as new…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
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…
Large-scale computer simulations involving more than a million particles have been performed to study the melting transition in a two-dimensional hard disk fluid. The van der Waals loop previously observed in the pressure-density…
We simulate the melting of a 71 A diameter cluster of Cu. At low temperatures the crystal exhibits facets. With increasing temperatures the open facets pre-melt, the melted regions coalesce into a liquid envelope containing a crystalline…
The jumping-droplet condensation, namely the out-of-plane jumping of condensed droplets upon coalescence, has been a promising technical innovation in the fields of energy harvesting, droplet manipulation, thermal management, etc., yet is…
The time-dependent transition between a diabatic interaction potential in the entrance channel and an adiabatic potential during the fusion process is investigated within the two-center shell model. A large hindrance is obtained for the…
Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional theory. How does the binding energy depend upon the size or…
We report size-dependent melting of spherical copper nanoparticles embedded into silica matrix. Based on the temperature dependence of the surface plasmon resonance energy and its width we observe two distinct melting regimes. For particles…
The phonon thermal contribution to the melting temperature of nano-particles is inspected. Unlike in periodic boundary condition, under a general boundary condition the integration volume of low energy phonon for a nano-particle is more…
We propose a unifying, analytical theory accounting for the self-organization of colloidal systems in nano- or micro-cluster phases. We predict the distribution of cluter sizes with respect to interaction parameters and colloid…
We present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between hydrogenated silicon clusters; and ii) the interactions between these nanostructures and a non metallic surface…
To elucidate the atomistic diffusion mechanism responsible for the rapid diffusion in alkali halide nano particles, called Spontaneous Mixing, we execute molecular dynamics simulations with empirical models for KCl-KBr, NaCl-NaBr, RbCl-RbBr…
The mechanical response of solids depends on temperature because the way atoms and molecules respond collectively to deformation is affected at various levels by thermal motion. This is a fundamental problem of solid state science and plays…
Thermally stimulated process such as evaporation, phase transition, or solid-liquid transition of a solid consumes each a certain portion of the solid cohesive energy that is the sum of bond energy over all the coordinates of all the…
The melting of elemental solids is modelled as a dislocation-mediated transition on a lattice. Statistical mechanics of linear defects is used to obtain a new relation between melting temperature, crystal structure, atomic volume, and shear…
The electronic shell structure in small metallic nanoclusters leads to high level degeneracy, which is strongly beneficial for the appearance of pair correlation. This results in a high value of Tc as well as in the appearance of a…