Related papers: Singular electrostatic energy of nanoparticle clus…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
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…
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 study theoretically large metal clusters containing vacancies. We propose an approach, which combines the Kohn-Sham results for monovacancy in a bulk of metal and analytical expansions in small parameters $c_{v}$ (relative concentration…
We report on the electrostatic complexation between polyelectrolyte-neutral copolymers and oppositely charged 6 nm-crystalline nanoparticles. For two different dispersions of oxide nanoparticles, the electrostatic complexation gives rise to…
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…
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…
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
We first develop a descriptor-based representation of atomic environments by devising two local similarity indices defined from an atom-partitioned quantum-chemical descriptor. Then, we employ this representation to explore the size-,…
When a cluster or nanodroplet bears charge, its structure and thermodynamics are altered and, if the charge exceeds a certain limit, the system becomes unstable with respect to fragmentation. Some of the key results in this area were…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
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…
We use density functional theory to quantify finite size and shape effects for gold nanoclusters. We concentrate on the computation of binding energy as a function of bond length for icosahedral and cuboctohedral clusters. We find that the…
Nano-plasmas produced, e.g. in clusters after short-pulse laser irradiation, can show collective excitations as derived from the time evolution of fluctuations in thermodynamic equilibrium. Molecular dynamical simulations are performed for…
The magnetic susceptibility of electrons confined to a spherical cavity or a circular billiard shows slow oscillations as a function of the number of electrons, which are a new manifestation of the Super Shell Structure found in the free…
We prove two bounds showing that if the eigenvalues of a matrix are clustered in a region of the complex plane then the corresponding discrete-time linear system requires significant energy to control. A curious feature of one of our bounds…
One-dimensional CL-20 chains have been constructed using CH$_2$ molecular bridges for the covalent bonding between isolated CL-20 fragments. The energy and electronic properties of the nanostructures obtained have been analyzed by means of…
New experimental results and their physical analysis are presented to clarify the behavior of a relatively stable self-arranged droplet cluster levitating over the locally heated water surface. An external electric field of both opposite…
We generalize the small scale dynamics of the universe by taking into account models with an equation of state which evolves with time, and provide a complete formulation of the cluster virialization attempting to address the nonlinear…
Interparticle interactions and bulk properties of colloidal suspensions can be substantially modified by addition of nanoparticles. Extreme asymmetries in size and charge between colloidal particles and nanoparticles present severe…