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Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Ongoing experimental efforts to measure with unprecedented precision electron-capture probabilities challenges the current theoretical models. The short range of the weak interaction necessitates an accurate description of the atomic…
The validation of embedded atom models (EAM) for modelling nanoalloys requires to verify both a faithful description of the individual phases and a convincing scheme for the mixed interactions. In this work, we present a systematic…
Nanoindentation is a powerful tool capable of providing fundamental insights of material elastic and plastic response at the nanoscale. Alloys at nanoscale are particularly interesting as the local heterogeneity and deformation mechanism…
The production of two double strand breaks in spatially separated locations on the DNA molecule can cause the loss of a whole DNA loop, which can be of substantial length depending on the geometrical position of the two damaged sites and…
By means of ab-initio calculations, we have investigated the chemisorption paroperties of ethanol onto segregating binary nanoalloys. We select nanostructures with icosahedral shape of 55 atoms with a Pt outermost layer over a M core with…
High levels of deuterium fractionation of $\rm N_2H^+$ (i.e., $\rm D_{frac}^{N_2H^+} \gtrsim 0.1$) are often observed in pre-stellar cores (PSCs) and detection of $\rm N_2D^+$ is a promising method to identify elusive massive PSCs. However,…
Current imaging scanning tunneling microscopy is used to observe the electronic wavefunctions in InAs/ZnSe core/shell nanocrystals. Images taken at a bias corresponding to the s conduction band state show that it is localized in the central…
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…
Electric quadrupole (E2) matrix elements provide a measure of nuclear deformation and related collective structure. Ground-state quadrupole moments in particular are known to high precision in many p-shell nuclei. While the experimental…
We report the chemical synthesis of Fe-core/Au-shell nanoparticles by a reverse micelle method, and the investigation of their growth mechanisms and oxidation-resistant characteristics. The core-shell structure and the presence of the Fe &…
Pt-based bimetallic nanoparticles have attracted significant attention as a promising replacement for expensive Pt nanoparticles. In the systematic design of bimetallic nanoparticles, it is important to understand their preferred atomic…
Gold-Silver (Au-Ag) core-shell nanostructures are gaining importance in stretchable electronics where high tensile and fatigue resistance is of paramount importance. This work proposes the parameterization of a modified embedded atomic…
Calculating the vibrational entropy of an N-atom assembly in the harmonic approximation requires the diagonalisation of a large matrix. This operation becomes rapidly time consuming when increasing the dimensions of the simulation cell. In…
State-of-the-art computational methods combined with common idealized structural models provide an incomplete understanding of experiments on real nanostructures, since manufacturing introduces unavoidable deviations from the design. We…
There is now a significant body of literature in which it is claimed that stripes form in the ligand shell of suitably functionalised Au nanoparticles. This stripe morphology has been proposed to strongly affect the physicochemical and…
This study presents direct numerical simulation (DNS) of finite-size, interface-resolved ammonia and n-heptane droplets evaporating in decaying homogeneous isotropic turbulence. Simulations are conducted for each fuel to model the dynamics…
We present a detailed comparison between theoretical predictions on electron scattering processes in metallic single-walled carbon nanotubes with defects and experimental data obtained by scanning tunneling spectroscopy of Ar$^+$ irradiated…
Atom probe tomography (APT) analysis conditions play a major role in the composition measurement accuracy. Preferential evaporation, which significantly biases apparent composition, more than other well-known phenomena in APT, is strongly…