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The particle size (D) dependence of the effective magnetic anisotropy Keff of magnetic nanoparticles (NPs) usually shows Keff increasing with decreasing D. This dependence is often interpreted using the Eq.: Keff = Kb + (6Ks/D) where Kb and…
We establish a computational framework to explore the atomic configuration of a metal-hydrogen (M-H) system when in equilibrium with a H environment. This approach combines Diffusive Molecular Dynamics with an iteration strategy, aiming to…
Intrinsic properties of a compound (e.g., electronic structure, crystallographic structure, optical and magnetic properties) define notably its chemical and physical behavior. In the case of nanomaterials, these fundamental properties…
We study the dynamic electronic polarizability of a single nano-scale spherical metallic grain using quantum mechanical approach. We introduce the model for interacting electrons bound in the grain allowing us numerically to calculate the…
Silicon nanoparticles possess unique size-dependent optical properties due to their strong electric and magnetic resonances in the visible range. However, their widespread application has been limited, in comparison to other (e.g. metallic)…
Properties of plasmonic materials are associated with surface plasmons - the electromagnetic excitations coupled to coherent electron charge density oscillations on a metal/dielectric interface. Although decay of such oscillations cannot be…
Nanoparticles are ubiquitous in nature and are increasingly important for technology. They are subject to bombardment by ionizing radiation in a diverse range of environments. In particular, nanodiamonds represent a variety of nanoparticles…
Star polymers with magnetically functionalized end groups are presented as a novel polymeric system whose morphology, self-aggregation, and orientation can easily be tuned by exposing these macromolecules simultaneously to an external…
Intermetallics, which encompass a wide range of compounds, often exhibit similar or closely related crystal structures, resulting in various intermetallic systems with structurally derivative phases. This study examines the hypothesis that…
Ultra-nanocrystalline diamond is a polycrystalline material, having crystalline diamond grains of sizes in the nanometer regime. We study the structure and mechanical properties of this material as a function of the average grain size,…
Small-angle scattering is a commonly used tool to analyze the dispersion of nanoparticles in all kinds of matrices. Besides some obvious cases, the associated structure factor is often complex and cannot be reduced to a simple interparticle…
Hierarchical materials in the natural world are often made through the self-assembly of amphiphilic molecules. Achieving similar structural complexity in synthetic materials requires understanding how various molecular parameters affect…
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…
In this study nanoscale structure and associated energy dissipation behavior of nanoparticulates of tungsten disulphide (WS2) and nanoparticles of gold (Au) were investigated by advanced scanning probe and electron microscopy techniques.…
Geometric frustration is a widespread phenomenon in physics, materials science, and biology, occurring when the geometry of a system prevents local interactions from being all accommodated. The resulting manifold of nearly degenerate…
We study the scissors mode (orbital M1 excitations) in small Na clusters, triaxial metal clusters ${\rm Na}_{12}$ and ${\rm Na}_{16}$ and the close-to-spherical ${{\rm Na}_9}^+$, all described in DFT with detailed ionic background. The…
Ebert et al. [Phys. Rev. Lett. 77, 3827 (1996)] have fractured icosahedral Al-Mn-Pd single crystals in ultrahigh vacuum and have investigated the cleavage planes in-situ by scanning tunneling microscopy (STM). Globular patterns in the…
The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…
Polymorphism, the ability of a compound to crystallize in multiple distinct structures, plays a vital role in determining the physical, chemical, and functional properties of materials. Accurate identification and prediction of polymorphic…
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…