Related papers: Electron Delocalization Determined Anomalous Stabi…
Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmetry, and the total delocalization energy at the water/air…
The binding of clusters of metal nanoparticles is partly electrostatic. We address difficulties in calculating the electrostatic energy when high charging energies limit the total charge to a single quantum, entailing unequal potentials on…
It was recently argued that in small quantum dots the electrons could crystallize at much higher densities than in the infinite two-dimensional electron gas. We compare predictions that the onset of spin polarization and the formation of…
Divergences that occur in density matrices of decay and scattering processes are shown to be regularized by tracing and unitarity or the optical theorem. These divergences are regularized by the lifetime of the decaying particle or the…
We discuss the formation of crystalline electron clusters in semiconductor quantum dots and of crystalline patterns of neutral bosons in harmonic traps. In a first example, we use calculations for two electrons in an elliptic quantum dot to…
Dendrites formation in the course of crystallization presents very general phenomenon, which is analyzed in details via the example of ice crystals growth in deionized water. Neutral molecules of water on the surface are combined into the…
We report computer simulation results on the cluster formation of dipolar colloidal particles driven by a rotating external field in a quasi-two-dimensional setup. We focus on the interplay between permanent dipolar and hydrodynamic…
A detailed simple model is applied to study a metallic cluster. It is assumed that the ions and delocalized electrons are distributed randomly throughout the cluster. The delocalized electrons are assumed to be degenerate. A spherical ball…
It is suggested that the dynamics of liquid water has a component consisting of O^{-2z} (oxygen) anions and H^{+z} (hydrogen) cations, where z is a (small) reduced effective electron charge. Such a model may apply to other similar liquids.…
Fluids with competing short-range attractions and long-range repulsions mimic dispersions of charge-stabilized colloids that can display equilibrium structures with intermediate range order (IRO), including particle clusters. Using…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…
We study the distribution of hydrogen and various hydride configurations in realistic models of a-Si:H for two different concentration generated via experimentally constrained molecular relaxation approach (ECMR) [1]. The microstructure…
In novel ultra-pure materials electrons can form a viscous fluid, which is fundamentally different by its dynamics from the electron gas in ordinary conductors with significant density of defects. The shape of the non-stationary flow of…
In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…
A simple model of water nanoelectrolysis-defined as the nanolocalization at a single point of any electrolysis phenomenon-is presented. It is based on the electron tunneling assisted by the electric field through the thin film of water…
Understanding the ability of particles to maneuver through disordered environments is a central problem in innumerable settings, from active matter and biology to electronics. Macroscopic particles ultimately exhibit diffusive motion when…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
Motivated by recent experimental and computational results that show a motility-induced clustering transition in self-propelled particle systems, we study an individual model and its corresponding Self-Organized Hydrodynamic model for…
A sequential of concepts developed in last decade has enabled a resolution to multiple anomalies of water ice and its low-dimensionality, particularly. Developed concepts include the coupled hydrogen bond oscillator pair, segmental specific…