Related papers: Modelling of Desorption from Small Metal Clusters
The dependency of the melting point of supported metal nanoclusters as function of clusters height is theoretically investigated in the framework of the uniform approach. The vacancy mechanism describing the melting point shift in…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
Metallic ion adsorption on surfactant aggregates were studied with Molecular dynamics simulations. Using ionic salts, such as lead sulfate (PbSO$_4$) and aluminum sulfate [Al$_2$(SO$_4$)$_3$], adsorption of lead and aluminum were…
Exotic and robust metallic surface states of topological insulators (TIs) have been expected to provide a promising platform for novel surface chemistry and catalysis. However, it is still an unprecedented field how TIs affect the activity…
We simulate the collision of atomic clusters with a weakly attractive surface using molecular dynamics in a regime between soft-landing and fragmentation, where the cluster undergoes large deformation but remains intact. As a function of…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
Electronic and optical properties of silver clusters were calculated using two different \textit{ab initio} approaches: 1) based on all-electron full-potential linearized-augmented plane-wave method and 2) local basis function…
Surface and volume plasmons excited in a metal cluster by moving electron and corresponding inelastic scattering spectra are studied based on the hydrodynamic approach. Along with the bulk losses traditionally taken into account, the…
Chemical interactions between two surfaces in contact play a crucial role in determining the mechanical and tribological behavior of solid interfaces. These interactions can be quantified via adhesion energy, that is a measure of the…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
We investigate the impact of dissipation on the energy balance in the electron dynamics of metal clusters excited by strong electro-magnetic pulses. The dynamics is described theoretically by Time-Dependent Density-Functional Theory (TDDFT)…
Based on the theory of the optical properties of fractal clusters, which is an operator-based modification of the coupled-dipole method, an alternate solution is proposed for the problem of adequately describing the evolution of optical…
A unique property of metal nanoclusters is the "superatom" shell structure of their delocalized electrons. The electronic shell levels are highly degenerate and therefore represent sharp peaks in the density of states. This can enable…
Analytical expressions for the binding energy of electrons and positrons in dielectric clusters, analysed in this work, neglect the elastic effects. Therefore, we present the density-functional theory for neutral liquid clusters that…
We examine the reversible adsorption of hard spheres on a random site surface in which the adsorption sites are uniformly and randomly distributed on a plane. Each site can be occupied by one solute provided that the nearest occupied site…
A new model that describes adsorption and clustering of particles on a surface is introduced. A {\it clustering} transition is found which separates between a phase of weakly correlated particle distributions and a phase of strongly…
The effect of optical radiation on the rate of aggregation of nanoscopic particles is studied in metal aerosols. It has been shown that under light exposure, polydisperse metal aerosols can aggregate up to two orders faster due to the size…
Nested sampling was employed to investigate adsorption equilibria on the truncated-octahedral Lennard-Jones nanocluster LJ$_{38}$ while systematically varying adsorbate-surface well depth and Lennard-Jones size parameters. Evaluation of the…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
Two simple kinetic models of Quantum Size Effect-directed nanocluster self-assembly in circular atomic corrals are discussed. The models correspond to an adsorption (either a physisorption or a chemisorption) and an adsorption-diffusion…