相关论文: Modeling Na clusters in Ar matrices
We explore different variants of the random phase approximation (RPA) to the correlation energy derived from closed-shell ring-diagram approximations to coupled cluster doubles theory. We implement these variants in range-separated…
A specific absorption rate of a dilute assembly of various random clusters of iron oxide nanoparticles in alternating magnetic field has been calculated using Landau- Lifshitz stochastic equation. This approach simultaneously takes into…
Research in the field of nanoplasmonic metamaterials is moving towards more and more interesting and, potentially useful, applications. The present work tackles the problem of nanoparticle self-assembly at an electrochemical solid-liquid…
A computational approach by an implementation of the Principle Component Analysis (PCA) with K-means and Gaussian Mixture (GM) clustering methods from Machine Learning (ML) algorithms to identify structural and dynamical heterogeneities of…
The structure, binding energy, magnetic moments and electronic structure of FemIrn clusters are investigated using state of the art density functional theory techniques. Fully unconstrained structural relaxations are undertaken by…
The folding of RNA and DNA strands plays crucial roles in biological systems and bionanotechnology. However, studying these processes with high-resolution numerical models is beyond current computational capabilities due to the timescales…
The thermodynamic mixing properties of alkali feldspar solid solutions between the Na and K end members were computed through atomistic simulations using a neural network potential. We performed combined molecular dynamics and Monte Carlo…
Controlling ultrafast material transformations with atomic precision is essential for future nanotechnology. Pulsed laser annealing (LA), inducing extremely rapid and localized phase transitions, is a powerful way to achieve this, but it…
This short review presents a few case studies of finite electron systems for which strong correlations play a dominant role. In simple metal clusters, the valence electrons determine stability and shape of the clusters. The ionic skeleton…
Following demands for materials with peculiar transport properties, e.g. in magnetoelectronics or thermoelectrics, there is a need for materials modeling at the quantum-mechanical level. We combine density-functional with various…
Enhancement of flux pinning by magnetic nanoparticles embedded into the bulk of type-2 superconductor is studied both theoretically and experimentally. Magnetic part of the pinning force associated with the interaction between a spherical…
Recently there is an increasing attention to electrically pumped room temperature sub-wavelength plasmon sources because of their various potential applications mainly in the integrated plasmonic field. In this paper, a GaAs/AlGaAs quantum…
We provide a simple scheme for predicting the electronic structure of van-der-Waals bound systems, based on the mere knowledge of the electronic structure of the subunits. We demonstrate this with the example of nano-peapods, consisting of…
In order to construct a dielectric analog of spaser, we study theoretically and experimentally several configurations of cluster-based unit cells for an all-dielectric metasurface characterized by resonant conditions of the trapped mode…
We demonstrate scaffolding of plasmonic nanoparticles by topological defects induced by colloidal microspheres to match their surface boundary conditions with a uniform far-field alignment in a liquid crystal host. Displacing energetically…
Nanochains of atoms, molecules and polymers have gained recent interest in the experimental sciences. This article contributes to an advanced mathematical modeling of the mechanical properties of nanochains that allow for heterogenities,…
We investigate the collective plasmonic modes of metal nano-particles in periodic two-dimensional (2D) arrays within a point-dipole description. As an open system, the full-dynamic dispersion relations of the 2D arrays are obtained through…
Ballistic injection in a nanodevice is a complex process where electrons can either be transmitted or reflected, thereby introducing deviations from the otherwise quantized conductance. In this context, quantum rings (QRs) appear as model…
Aluminum alloys are increasingly utilized as lightweight materials in the automobile industry due to their superior capability in withstanding high mechanical loads. A significant challenge impeding the large-scale use of these alloys in…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…