Related papers: Studies on Size Dependent Structures and Optical P…
Targeting specific technological applications requires the control of nanoparticle properties, especially the crystalline polymorph. Freezing a nanodroplet deposited on a solid substrate leads to the formation of crystalline structures. We…
We compare the accuracy of two cluster extensions of Dynamical Mean-Field Theory in describing d-wave superconductors, using as a reference model a saddle-point t-J model which can be solved exactly in the thermodynamic limit and at the…
A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level…
We study the interaction between heterogeneously charged surfaces in an electrolyte solution by employing classical Density Functional Theory (cDFT) and Monte Carlo simulations. We observe a consistent behavior between cDFT and Monte Carlo…
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…
The structural properties of polydisperse hard spheres in the presence of a hard wall are investigated via Monte Carlo simulation and density functional theory (DFT). Attention is focussed on the local density distribution $\rho(\sigma,z)$,…
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…
The UV-visible and IR properties of the Cu$_{38}$ nanocluster depend to a great extent on the temperature. Density functional theory and nanothermodynamics can be combined to compute the geometrical optimization of isomers and their…
The experiments on the impact of the size of magnetite clusters on various magnetic properties (magnetic moment, Curie temperature, blocking temperature etc.) have been carried out. The methods of magnetic separation, centrifuging of water…
Droplets of a pure fluid, such as water, in an open container surrounded by gas, are thermodynamically unstable and evaporate quickly. In a recent paper [Archer et al. J. Chem. Phys. {\bf 159}, 194403 (2023)] we employed lattice density…
We present a theoretical investigation of the electronic and magnetic structure of spinel CdCr_2Te_4 using density functional theory, its extensions via onsite Hubbard U interactions, and a screened-hybrid-functional exchange potential. We…
We exemplarily investigate how optical properties of single scatterers in interacting multi-particle systems influence measurable structure factors. Both particles with linear gradients of their scattering length density and core-shell…
The superfluid response of nanoscale size quasi-2D He-4 droplets adsorbed on a graphite substrate is investigated by computer simulations. It is found that clusters comprising as few as 7 atoms are stable at temperatures lower than < 0.15…
We present a detailed study of different exchange-correlation (xc) functionals in describing the dynamical properties of finite systems. For that purpose, we calculated the static polarizabilities, ionization potentials and optical…
It is well known that cellular dynamical mean-field theory (CDMFT) leads to the artificial breaking of translation invariance. In spite of this, it is one of the most successful methods to treat strongly correlated electrons systems. Here,…
We investigate the dependence of several galaxy properties on the environment and cluster identification techniques. We select clusters of galaxies from two catalogues based on the SDSS: the ROSAT-SDSS Galaxy Cluster Survey, and the MaxBCG…
The nucleation and growth of CdS nanoparticles within a polymer matrix was followed by in-situ synchrotron X-ray diffraction. The nanoparticles form by effect of the thermolysis of thiolate precursors at temperatures between 200 and 300…
Utilizing various astrophysical constraints on neutron star structures, we carry out a Bayesian analysis on the density-dependent behaviors of coupling constants in RMF models as well as the nuclear matter properties at supranuclear…
We present a comprehensive structure detection analysis of the 0.3 square degree area of the MUSYC-ACES field which covers the Chandra Deep Field-South (CDFS). Using a density-based clustering algorithm on the MUSYC and ACES photometric and…
The atomistic structure of metallic glasses is closely related to properties such as strength and ductility. Here, Ni1-xBx metallic glass nanoparticles of two different sizes are compressed under quasi-hydrostatic high-pressure conditions…