Related papers: Singular electrostatic energy of nanoparticle clus…
Can we avoid molecular dynamics simulations to estimate the electrostatic interaction between charged objects separated by a nanometric distance in water? To answer this question, we develop a continuous model for the dielectric properties…
To understand the electronic shell- and supershell-structure in large metal clusters we have performed self-consistent calculations in the homogeneous, spherical jellium model for a variety of different materials. A scaling analysis of the…
We present an exact calculation of the single-electron energies and wave-functions for any bound state in a realistic Si-SiO2 spherical quantum dot, including the material dependence of the electron effective mass. The influence of dot…
We consider the complexation of highly charged semiflexible polyelectrolytes with oppositely charged macroions. On the basis of scaling arguments we discuss how the resulting complexes depend on the persistence length of the…
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent…
We study the electrostatic potential of a molecular wire bridging two metallic electrodes in the limit of weak contacts. With the use of a tight-binding model including a fully three-dimensional treatment of the electrostatics of the…
A formula for the magnetostatic energy of a finite magnet is proven. In contrast to common approaches, the new energy identity does not rely on evaluation of a nonlocal boundary integral inside the magnet or the solution of an equivalent…
The energetics of transformation of a planar fragment of a graphite monolayer into a spherical cluster is studied. The path considered is that a flat cluster rolls up into a segment of a spherical shell. The energy landscape of the process…
A semiclassical approach for calculating shell effects, that has been used in atomic and plasma physics, is applied to describe the electronic supershells in metal clusters. Using the spherical jellium model we give the analytical…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
Interesting electrical polarity in nanoclusters usually requires the polarizability to exceed the value R^3 of the classical sphere of radius R. We clarify how this occurs naturally in single electron quantum systems, and relate it to the…
We analyze the statistics of electrostatic energies (and their differences) for a quantum dot system composed of a finite number $K$ of electron islands (metallic grains) with random capacitance-inductance matrix $C$, for which the total…
Complexation in symmetric solutions of oppositely charged polyelectrolytes is studied theoretically. We include polyion crosslinking due to formation of thermoreversible ionic pairs. The electrostatic free energy is calculated within the…
We study the effect of any uneven voltage distribution on two close cylindrical conductors with parallel axes that are slightly shifted in the radial and by any length in the axial direction. The investigation is especially motivated by…
Magnetism in bare uncapped gold nano-clusters is explored from a density functional theory perspective with scalar relativistic effects included via the pseudo-potential. The computed electronic structures of various nano-clusters reveal…
The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…
Electrostatic forces between small groups of colloidal particles are measured using blinking optical tweezers. When the electrostatic screening length is significantly larger than the particle radius, forces are found to be non-pairwise…
Nanoparticles in solution acquire charge through dissociation or association of surface groups. Thus, a proper description of their electrostatic interactions requires the use of charge-regulating boundary conditions rather than the…
Studies on nanoscale materials merit careful development of an electrostatics model concerning discrete point charges within dielectrics. The discrete charge dielectric model treats three unique interaction types derived from an external…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…