Related papers: Singular electrostatic energy of nanoparticle clus…
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…
We study a system in which electrons in a two-dimensional electron gas are confined by a nonhomogeneous nuclear spin polarization. The system consists of a heterostructure that has non-zero nuclei spins. We show that in this system…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…
The quantum states of a system of particles in a finite spatial domain in general consist of a set of discrete energy eigenvalues; these are usually grouped into bunches of degenerate or close-lying levels, called shells. In fermionic…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
Nano- and microscale particles, such as colloids, commonly interact over ranges much shorter than their diameters, so it is natural to treat them as "sticky," interacting only when they touch exactly. The lowest-energy states, free…
Industrial as well as natural aggregation of fine particles is believed to be associated with electrostatics. Yet like charges repel, so it is unclear how similarly treated particles aggregate. To resolve this apparent contradiction, we…
Room-temperature Coulomb blockade of charge transport through composite nanostructures containing organic inter-links has recently been observed. A pronounced charging effect in combination with the softness of the molecular links implies…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
A detailed numerical simulation of quasistatic hysteresis loops of dense clusters of interacting magnetic nanoparticles is carried out. Both clusters of magnetically soft and magnetically hard nanoparticles are considered. The clusters are…
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
Magnetic nanogels represent a cutting edge of magnetic soft matter research due to their numerous potential applications. Here, using Langevin dynamics simulations, we analyse the influence of magnetic nanogel concentration and embedded…
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…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
We study the semiclassical dynamics of interacting electrons in a biased crystal lattice. A complex dynamical scenario emerges from the interplay between the Coulomb and the external electric fields. When the electrons are far apart, the…
The single-particle and interaction effects on the cohesion, electronic transport, and some magnetic properties of metallic nanocylinders have been studied at finite voltages by using a generalized mean-field electron model. The…
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 present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
A model describing spin-polarized current via discrete energy levels of a metallic nanoparticle, which has strongly asymmetric tunnel contacts to two ferromagnetic leads, is presented. In absence of spin-relaxation, the model leads to a…