Related papers: Metallic clusters on a model surface: quantum vers…
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters,…
Thermodynamic properties of the particles interacting through smooth version of Stell-Hemmer interaction were studied using Wertheim's thermodynamic perturbation theory. The temperature dependence of molar volume, heat capacity, isothermal…
In this paper, the thermal and structural properties of Cu-Au (Copper-Gold) Janus nanoparticles with a diameter of 5 nm are investigated by using molecular dynamics (MD) simulations within the interactions defined by the many-body embedded…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
Controlled assembly of single-crystal, colloidal maghemite nanoparticles is facilitated via a high-temperature polyol-based pathway. Structural characterization shows that size-tunable nanoclusters of 50 and 86 nm diameters (D), with high…
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…
We analysed XMM-{\it Newton} EPIC data for 53 galaxy clusters. Through 2D spectral maps, we provide the most detailed and extended view of the spatial distribution of temperature (kT), pressure (P), entropy (S) and metallicity (Z) of galaxy…
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…
We model electronic properties of the second monolayer Na adatom islands (quantum dots) on the Cu(111) surface covered homogeneously by the first Na monolayer. An axially-symmetric three-dimensional jellium model, taking into account the…
Models of galaxy formation should be able to predict the properties of clusters of galaxies, in particular their gas fractions, metallicities, X-ray luminosity-temperature relation, temperature function and mass-deposition-rate function.…
We present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
Cryogenic cluster beam experiments have provided crucial insights into the evolution of the metallic state from the atom to the bulk. Surprisingly, one of the most fundamental metallic properties, the ability of a metal to efficiently…
We study geometric and energetic factors that partake in modifying properties of polymeric melts via inserting well-dispersed nanoscopic particles (NP). Model systems are polybutadiene melts including 10-150 atom atomic clusters (0.1-1.5%…
A simple three-dimensional model of a fluid whose constituent particles interact via a short range attractive and long range repulsive potential is used to model the aggregation into large spherical-like clusters made up of hundreds 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…
Two-dimensional materials (2DM) have attracted much interest due to their distinct optical, electronic, and catalytic properties. These properties can be by tuned a range of methods including substitutional doping or, as recently…
Correlation effects in nuclear matter at finite temperatures are studied for subnuclear densities ($\rho<\rho_0$) and medium excitation energy, where a nonrelativistic potential approach is possible. A quantum statistical approach is given,…
By employing monomer-resolved computer simulations and analytical considerations based on polymer scaling theory, we analyze the conformations and interactions of multiarm star polymers strongly adsorbed on a smooth, two-dimensional plane.…
We study the melting behavior of charged colloidal crystals, using a simulation technique that combines a continuous mean-field Poisson-Boltzmann description for the microscopic electrolyte ions with a Brownian-dynamics simulation for the…
The existence of macroscopic shell structure of submicron metal clusters is known for several decades. Since the most studies provide theoretical analysis for clusters of spherical shape, the electron density inhomogeneities caused by shell…