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Single-atom catalysts represent an essential and ever-growing family of heterogeneous catalysts. Recent studies indicate that besides the valuable catalytic properties provided by single-atom active sites, the presence of single-atom sites…
Quantum control of atoms at ultrashort distances from surfaces would open a new paradigm in quantum optics and offer a novel tool for the investigation of near-surface physics. Here, we investigate the motional states of atoms that are…
Using the extended discrete interaction model we investigate the tuneabilty of surface plasmon resonance in alloys and core-shell nanoparticles made from silver and gold. We show that the surface plasmon resonance of these alloys and…
Orientational and positional ordering properties of liquid crystal monolayers are examined by means of Fundamental-Measure Density Functional Theory. Particles forming the monolayer are modeled as hard parallelepipeds of square section of…
We present a molecular dynamics study of the flow of rigid spherical nanoparticles in a simple fluid. We evaluate the viscosity of the dispersion as a function of shear rate and nanoparticle volume fraction. We observe shear thinning…
Effects of the surface exchange anisotropy on ordering of ferromagnetic films are studied for the exactly solvable classical spin-vector model with D \to \infty components. For small surface anisotropy \eta'_s << 1 (defined relative to the…
We use computer simulations and simple theoretical models to analyze the morphologies that result when rod-like particles end-attach onto a curved surface, creating a finite-thickness monolayer aligned with the surface normal. This geometry…
We study topological crystalline insulators doped with magnetic impurities, in which ferromagnetism at the surface lowers the electronic energy by spontaneous breaking of a crystalline symmetry. The number of energetically equivalent ground…
Using microemulsion methods, CoO-Pt core-shell nanoparticles (NPs), with diameters of nominally 4 nm, were synthesized and characterized by high-resolution transmission electron microscopy (HRTEM) and a suite of x-ray spectroscopies,…
A general method for the quantification of dipolar interactions in assemblies of nanoparticles has been developed from a model sample constituted by magnetite nanoparticles of 5 nm in diameter, in powder form with oleic acid as a surfactant…
A previous study of diatomic molecules revealed that variational second-order density matrix theory has serious problems in the dissociation limit when the N-representability is imposed at the level of the usual two-index (P, Q, G) or even…
Due to the potential applications in biomedical engineering, it becomes more and more important to understand the process of engulfment and internalization of nanoparticles (NPs) by cell membranes. Despite the fact that the interaction…
Anomalous inter-layer atomic transport of deposited impurity atoms on Al(111) has been found by constant temperature molecular dynamics simulations. The low-energy deposition of Pt on Al(111) leads to oscillatory adsorbate-substrate…
Frustrated lattices1-3, characterized by minor breakdown in local order in an otherwise periodic lattice, lead to simultaneous possibilities of several ground states which can trigger unique physical properties, in condensed matter systems.…
The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles…
Nanoparticles (NPs) which combine several magnetic phases offer wide perspectives for cutting edge applications because of the high modularity of their magnetic properties. Besides the addition of the magnetic characteristics intrinsic to…
The low-energy properties of two-dimensional ensembles of dipole-coupled magnetic nanoparticles are studied as function of structural disorder and particle coverage. Already small deviations from a square particle arrangement lift the…
Based on Monte Carlo (MC) computer simulations we study the structure formation of a system of magnetic nanorods. Our model particles consist of fused spheres with permanent magnetic dipole moments, as inspired by recent experiments. The…
Metallic nanoparticles, liquefied by fast laser irradiation, go through a rapid change of shape attempting to minimize their surface energy. The resulting nanodrops may be ejected from the substrate when the mechanisms leading to dewetting…
Saturation magnetization values close to the bulk have been reported for coated magnetite nanoparticles with organic acids. The mechanism of this effect is not yet understood. Here we show that a previously proposed rationalization in Nano…