Related papers: Acoustic modes in metallic nanoparticles: atomisti…
The vibrational density of states of silicon nanoparticles in the range from 2.3 to 10.3 nm is studied with the help of molecular-dynamics simulations. From these simulations the vibrational density of states and frequencies of bulk-like…
The morphology of nanoscopic Ag grains significantly affects the phonons. Atomistic simulations show that realistic nanograin models display complex vibrational properties. (1) Single-crystalline grains. Nearly-pure torsional and radial…
The approach of the elastic continuum limit in small amorphous bodies formed by weakly polydisperse Lennard-Jones beads is investigated in a systematic finite-size study. We show that classical continuum elasticity breaks down when the…
Transient absorption and Raman scattering measurements on noble metal nanoparticles offer complimentary information on their vibrational modes and mechanical interactions with their surroundings. We have developed a comprehensive modeling…
Generally displacement fields in the vicinity of voids were determined by the equations of theory of elasticity. Such a description has its disadvantages as it does not take into account the discrete atomic structure of materials and it…
The current miniaturization of electronic devices raises many questions about the properties of various materials at nanometre-scales. Recent molecular dynamics computer simulations have shown that small finite nanowires of gold exist as…
A theory for the prediction of the size dependence of torsional rigidities of nanosized structural elements is developed. It is shown that, to a very good approximation, the torsional rigidity (D) of a nanosized bar differs from the…
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…
The interaction between vacancies and edge dislocations in face centered cubic metals (Al, Au, Cu, Ni) is studied at different length scales. Using empirical potentials and static relaxation, atomic simulations give us a precise description…
We poorly understand the properties of amorphous systems at small length scales, where a continuous elastic description breaks down. This is apparent when one considers their vibrational and transport properties, or the way forces propagate…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
We examine the budding of a nanoscale particle through a lipid bilayer using molecular dynamics simulations, free energy calculations, and an elastic theory, with the aim of determining the extent to which equilibrium elasticity theory can…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
The origin of the anomalously compliant behavior of nanoporous gold is studied by comparing the elasticity obtained from molecular dynamics (MD) and finite element method (FEM) simulations. Both models yield a compliance, which is much…
Nano-indentation based on, e.g., atomic force microscopy (AFM), can measure single cell elasticity with high spatial resolution and sensitivity, but relating the data to cell mechanical properties depends on modeling that requires knowledge…
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…
We present a scattering theory description for the inelastic current noise in the presence of electron-vibration interactions. In this description, we specify elastic and inelastic scattering contributions to the shot noise by examining…
Transmission electron microscopy and spectroscopy currently enable the acquisition of spatially resolved spectral information from a specimen by focusing electron beams down to a sub-Angstrom spot and then analyzing the energy of the…