Related papers: Singular electrostatic energy of nanoparticle clus…
For assemblies of superconductor nanograins, the magnetic response is analyzed as a function of both temperature and magnetic field. In order to describe the interaction energy of electron pairs for a huge number of many-particle states,…
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,…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
We calculate the single-particle states of a two-dimensional electron gas (2DEG) in a perpendicular quantizing magnetic field, which is periodic in one direction of the electron layer. We discuss the modulation of the electron density in…
Monolayers of colloidally synthesized cobalt-platinum nanoparticles of different diameters characterized by TEM (transmission electron microscopy) were deposited on structured silicon oxide substrates and characterized by SEM (scanning…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from…
We study the binding energies of spin-isospin saturated nuclei with nucleon number $8 \le A \le 100$ in semiclassical Monte Carlo many-body simulations. The model Hamiltonian consists of, (i) nucleon kinetic energy, (ii) a nucleon-nucleon…
During the last 3 years, our group has investigated extensively the complexation mechanism between neutral-polyelectrolyte block copolymers with oppositely charged species. These species are surfactant micelles, multivalent counterions and…
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal…
We present an approach to calculate total energies of nanoclusters based on first principles estimates. For very large clusters the total energy can be separated into surface, edge and corner energies, in addition to bulk contributions.…
This theoretical and numerical study investigates the impact of electrostatic stresses on the shape of charged water structures (grains) in weakly ionized plasmas. We developed an analytic model to predict the conditions under which a grain…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
Ionization threshold energies of Al$_n$ (n=32-95) nanoclusters are determined by laser ionization of free neutral metal clusters thermalized to several temperatures in the range from 65 K to 230 K. The photoion yield curves of cold clusters…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
We enumerate all minimal energy packings (MEPs) for small single linear and ring polymers composed of spherical monomers with contact attractions and hard-core repulsions, and compare them to corresponding results for monomer packings. We…
We report the presence of a correlation between the bulk and interfacial properties of electrostatic coacervate complexes. Complexes were obtained by co-assembly between cationic-neutral diblocks and oppositely charged surfactant micelles…
The conducting and thermodynamic properties of ballistic metallic nanocontacts with smooth shapes are investigated. All properties are related to the electronic scattering matrix, which is evaluated in the WKB approximation for independent…
Research in the field of nanoplasmonic metamaterials is moving towards more and more interesting and, potentially useful, applications. The present work tackles the problem of nanoparticle self-assembly at an electrochemical solid-liquid…
We study the ground state properties of classical Coulomb charges interacting with a 1/r potential moving on a plane but confined either by a circular hard wall boundary or by a harmonic potential. The charge density in the continuum limit…