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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…
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…
Sharp nanoscale tips on metal surfaces of electrodes enhance locally applied electric fields. Strongly enhanced electric fields trigger electron field emission and atom evaporation from the apexes of the nanotips. Combined together, these…
We experimentally and theoretically investigate collective radiative effects in an ensemble of cold atoms coupled to a single-mode optical nanofiber. Our analysis unveils the microscopic dynamics of the system, showing that collective…
The motion of the structure determining components is highly collective, both in amorphous solids and in undercooled liquids. This has been deduced from experimental low temperature data in the tunneling regime as well as from the vanishing…
Atomistic simulations are performed to probe the anisotropic deformation in the compressions of face-centred-cubic metallic nanoparticles. In the elastic regime, the compressive load-depth behaviors can be characterized by the classical…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
Behavior of the mixture of particles and dimers moving with different jump rates at reconstructed surfaces is described. Collective diffusion coefficient is calculated by the variational approach. Anisotropy of the collective particle…
We demonstrate that annealing of a vicinal Si(111) surface at about 800 C with a direct current in the direction that ascends the kinks enhances the formation of atomically straight step edges over micrometer lengths, while annealing with a…
The motion of metastable helium atoms travelling through a standing light wave is investigated with a semi-classical numerical model. The results of a calculation including the velocity dependence of the dipole force are compared with those…
The motion of atoms and nanoparticles in a trap formed by sequences of counter-propagating light pulses has been analyzed. The atomic state is described by a wave function constructed with the use of the Monte Carlo method, whereas the…
Using molecular dynamics simulations we study the static and dynamic properties of spherical nanoparticles (NPs) embedded in a disordered and polydisperse polymer network. Purely repulsive (RNP) as well as weakly attractive (ANP) polymer-NP…
We have investigated the dynamics of Na ions in amorphous Na2Si2O5, a potential solid electrolyte material for Na-battery. We have employed quasielastic neutron scattering (QENS) technique in the amorphous Na2Si2O5 from 300 to 748 K to…
We demonstrate tomographic reconstruction of the phase space distribution of atoms oscillating in a harmonic trap with weak potential corrugation caused by nanoscale imperfections in an atom chip. We find that deformations in these…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10$^5$ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction.…
Growth of gallium nitride on GaN(0001) surface is modeled by Monte Carlo method. Simulated growth is conducted in N-rich conditions, hence it is controlled by Ga atoms surface diffusion. It is shown that dominating four-body interactions of…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
Atomic-scale charge transport properties are not only of significant fundamental interest but also highly relevant for numerous technical applications. However, experimental methods which are capable of detecting charge transport at the…