Related papers: Tempering of Au nanoclusters: capturing the temper…
Finite-temperature structures of Cu, Ag, and Au metal nanoclusters are calculated in the entire temperature range from 0 K to melting using a computational methodology that we proposed recently [Settem \emph{et al.}, Nanoscale, 2022, 14,…
Understanding the properties of Au$_{10}$ clusters entails identifying the lowest energy structure at cold and warm temperatures. While functional materials operate at finite temperatures, energy computations using density functional theory…
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…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
We developed a technique to determine suitable spin models for small embedded clusters of arbitrary geometry by combining the spin-cluster expansion with the relativistic disordered local moment scheme. We present results for uncovered and…
We study the ultrafast structural dynamics, in response to electronic excitations, in heterostructures composed of Au$_{923}$ nanoclusters on thin-film substrates with the use of femtosecond electron diffraction. Various forms of atomic…
We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte-Carlo simulations. Our analysis focuses on…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
We have investigated the temperature-dependent morphology and composition changes occurring during a controlled self-assembling of thin Au film on the Gallium arsenide (001) surface utilizing electron microscopy at nano and atomic levels.…
Density functional molecular dynamics simulations have been carried out to understand the finite temperature behavior of Au$_{19}$ and Au$_{20}$ clusters. Au$_{20}$ has been reported to be a unique molecule having tetrahedral geometry, a…
Bimetallic nanoparticles are often superior candidates for a wide range of technological and biomedical applications, thanks to their enhanced catalytic, optical, and magnetic properties, which are often better than their monometallic…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of full shells. The original embedded atom method (EAM) was compared to the more…
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…
In recent years, much study has been made by applying the {\it non-extensive statistics} (NES) to various non-extensive systems where the entropy and/or energy are not necessarily proportional to the number of their constituent subsystems.…
In this work, the melting phase transitions of $Fe_{n}$ nanoclusters with $10 \leq n \leq 100$ atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower…
Recent progress in the synthesis and processing of nano-structured materials and systems calls for an improved understanding of thermal properties on small length scales. In this context, the question whether thermodynamics and, in…
The paper concerns the dependence of thermomechanical properties of three-dimensional solid nanoclusters on the cluster size as well as on its shape. Investigations are restricted to the class of so-called homogeneous thermodynamic…
The magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics (SD) simulations coupled to molecular dynamics (MD-SD), using a distance-dependent exchange interaction.…
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…
Experimental data related to fragment production in central Au on Au collisions were analyzed in the framework of a modified statistical model which considers cluster production both prior and at the equilibrated stage. The analysis…