Related papers: Modeling Na clusters in Ar matrices
Theoretical studies on the geometry, electronic structure and spin multiplicity of Sc, Ti and V doped Na$_n$ (n = 4, 5, 6) clusters have been carried out within a gradient corrected density functional approach. Two complementary approaches…
The theory of nucleation of nanoscale structures of the adsorbed atoms (adatoms), which occurs as a result of the self-consistent interaction of adatoms with the surface acoustic wave and electronic subsystem is developed. Temperature…
Lead clusters deposited on Si(111) substrates have been studied at low temperatures using scanning tunneling microscopy and spectroscopy. The current-voltage characteristics exhibit current peaks that are irregularly spaced and varied in…
Absorption spectra of closed-shell Na_2, Na_3+, Na_4, Na_5+, Na_6, Na_7+, and Na_8 clusters are calculated using a recently implemented conserving linear response method. In the framework of a quasiparticle approach, we determine…
Core-satellite structures are known to exhibit magnetic modes at optical frequencies and their characterization is important for the development of metamaterials and metafluids. We develop a finite-difference time-domain electrodynamics…
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…
The optical properties of clusters with metallic spherical particles embedded in an insulating matrix are studied. A theoretical approach is proposed for the calculation of the macroscopic dielectric response for a collection of spheres at…
The Hubbard model is a prototype for strongly correlated electrons in condensed matter, for molecules and fermions or bosons in optical lattices. While the equilibrium properties of these systems have been studied in detail, the excitation…
Reinforcement of elastomers by colloidal nanoparticles is an important application where microstructure needs to be understood - and if possible controlled - if one wishes to tune macroscopic mechanical properties. Here the…
Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental…
We have studied the electronic structure of hexagonal MnAs, as epitaxial continuous film on GaAs(001) and as nanocrystals embedded in GaAs, by Mn 2p core-level photoemission spectroscopy. Configuration-interaction analyses based on a…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Engineered nanoparticles made from noble metals, rare-earth oxides or semiconductors are emerging as the central constituents of future nanotech developments. In this review, a survey of the complexing strategies between nanoparticles and…
Two-dimensional classical cluster of particles interacting through a screened Coulomb potential is studied. This system can be used as a model for "dusty particles" in high-frequency discharge plasma. For systems consisting of N = 2 - 40…
Lateral microsegregation in a monolayer of a binary mixture of particles or macromolecules is studied by MD simulations in a generic model with the interacting potentials inspired by effective interactions in biological or soft-matter…
The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the…
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…
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…
In this paper, we study nanoparticles with constituent atoms ranging from dozens to hundreds of them. These types of particles display structural and magnetic properties that strongly depend on the number of constituents N. The metal…
Nanoscale polar structures are significant for understanding polarization processes in low-dimensional systems and hold potential for developing high-performance electronics. Here, we demonstrate a polar vortex superstructure arising from…