Related papers: Acoustic modes in metallic nanoparticles: atomisti…
It is possible to confine vibrational modes to silicon nanocrystals by encapsulating them within hydrogenated amorphous silicon. This is not because of the small impedance mismatch between materials but, rather, is due to higher order…
Nonlinear plastic modes (NPMs) are collective displacements that are indicative of imminent plastic instabilities in elastic solids. In this work we formulate the atomistic theory that describes the reversible evolution of NPMs and their…
The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
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…
Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…
We study the effect of asperity size on the adhesion properties of metal contact using atomistic simulations. The simulated size effect of individual nanoscale asperityies is applied to macroscopic rough surfaces by introducing a curvature…
Glasses have a large excess of low-frequency vibrational modes in comparison with crystalline solids. We show that such a feature is a necessary consequence of the geometry generic to weakly connected solids. In particular, we analyze the…
The modeling of the elastic properties of granular or nanoscale systems requires the foundations of the theory of elasticity to be revisited, as one explores scales at which this theory may no longer hold. The only cases for which a…
The atomic force microscope is a versatile tool that allows many routes to be used for investigating the mechanical properties of soft materials on the nanometer scale. In the present work, experiments were performed on polystyrene polymer…
Recently Biscari, DiCarlo and Turzi ["Anisotropic wave propagation in nematic liquid crystals", to appear (arXiv:1311.1802)] proposed a theory for nematoacustics which models nematic liquid crystals as nematic elastomers with molecular…
This work is devoted to establishing the mechanisms of elastic oscillation influence on nucleation processes in metal melts. The method of physical modeling with low-temperature metallic alloys (Wood and Rose) and transparent organic media…
The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic…
A quantum-mechanical model to calculate the electron energy-loss spectra (EELS) for the system of a closely located metallic nanoshell and a molecule has been developed. At the resonance between the molecular excitation and plasmon modes in…
Noble metal nanoparticles have been utilized for a vast amount of optical applications. For the applications that used metal nanoparticles as nanosensors and optical labeling, larger radiation damping is preferred (higher optical signal).…
Noble metal nanoparticles show specific optical properties due to the excitation of localized surface plasmons that make them attractive candidates for highly sensitive bionanosensors. The underlying physical principle is either an…
Nanoelectromechanical Systems (NEMS) have emerged as a promising technology for performing the mass spectrometry of large biomolecules and nanoparticles. As nanoscale objects land on NEMS sensor one by one, they induce resolvable shifts in…
We computationally investigate the wave propagation characteristics of nanoscopic granular crystals composed of one-dimensionally arrayed gold nanoparticles using molecular dynamics simulation. We examine two basic configurations, i.e.…
Discrete models of dislocations in cubic crystal lattices having one or two atoms per unit cell are proposed. These models have the standard linear anisotropic elasticity as their continuum limit and their main ingredients are the elastic…
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…