Related papers: Metallic clusters on a model surface: quantum vers…
Flux limited X-ray surveys of galaxy clusters show that clusters come in two roughly equally proportioned varieties: "cool core" clusters (CCs) and non-"cool core" clusters (NCCs). In previous work, we have demonstrated using cosmological…
We model shell formation of core-shell noble metal nanoparticles. A recently developed kinetic Monte Carlo approach is utilized to reproduce growth morphologies realized in recent experiments on core-shell nanoparticle synthesis, which…
Subgroup discovery (SGD) is presented here as a data-mining approach to help find interpretable local patterns, correlations, and descriptors of a target property in materials-science data. Specifically, we will be concerned with data…
Electric double layers (EDL) with counterions only, say electrons with the elementary charge $-e$, in thermal equilibrium at the inverse temperature $\beta$ are considered. In particular, we study the effect of the surface charge modulation…
It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization…
Adsorption at an attractive surface in a system with particles self-assembling into small clusters is studied by Molecular dynamics (MD) simulation. We assume Lennard-Jones plus repulsive Yukawa tail interactions, and focus on small…
We study the coalescence of nanoscale metal clusters in an inert-gas atmosphere using constant-energy molecular dynamics. The coalescence proceeds via atomic diffusion with the release of surface energy raising the temperature. If the…
Melting in Na_n clusters described with an empirical embedded-atom potential has been reexamined in the size range 55<=n<=147 with a special attention at sizes close to 130. Contrary to previous findings, premelting effects are also present…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
Investigation of a TMD-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors (FETs). In this work, we employ Density Functional Theory (DFT) calculations to analyze the modulation of the…
We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…
Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field…
We present results obtained from a set of cosmological hydrodynamic simulations of galaxy clusters, aimed at comparing predictions with observational data on the diversity between cool-core (CC) and non-cool-core (NCC) clusters. Our…
Thermally activated magnetization decay is studied in ensembles of clusters of interacting dipolar moments by applying the master-equation formalism, as a model of thermal relaxation in systems of interacting single-domain ferromagnetic…
A computational approach to determine the equilibrium structures of nanoclusters in the whole temperature range from 0 K to melting is developed. Our approach relies on Parallel Tempering Molecular Dynamics (PTMD) simulations complemented…
Fundamental theories and models of many-body physics can be probed in experiments on ultracold atoms held in place by electromagnetic fields. In particular, of considerable interest are systems under curved confinement, since they can yield…
We investigate theoretically the effects of interaction between an optical dipole (semiconductor quantum dot or molecule) and metal nanoparticles. The calculated absorption spectra of hybrid structures demonstrate strong effects of…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
Wet granular materials are characterized by a defined bond energy in their particle interaction such that breaking a bond implies an irreversible loss of a fixed amount of energy. Associated with the bond energy is a nonequilibrium…
Effects of alloying on the electronic and magnetic properties of Mn$_{x}$Co$_{y}$ ($x+y$=$n$=2-5; $x$=0-$n$) and Mn$_2$Co$_{11}$ nanoalloy clusters are investigated using the density functional theory (DFT). Unlike the bulk alloy, the…