Related papers: Vibrational Behavior of Metal Nanowires under Tens…
The vibrational density of states (VDOS) of nanoclusters and nanocrystalline materials are derived from molecular-dynamics simulations using empirical tight-binding potentials. The results show that the VDOS inside nanoclusters can be…
The electrical and chemical properties of carbon nanotubes vary significantly with different chirality and diameter, making the experimental determination of these structural properties important. Here, we show that the vibrational density…
Atomic vibrations play a vital role in the functions of various physical, chemical, and biological systems. The vibrational properties and the specific heat of crystalline bulk materials are well described by Debye theory, which…
This study presents a comprehensive computational investigation of the vibration density of states (VDOS) of a silica nanopore, systematically evaluating a range of force fields against inelastic neutron scattering results. We analyze the…
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…
We investigate the vibrational density of states (vDOS) in harmonic approximation of a binary mixture of colloidal patchy particles with two and three patches for different relative compositions $x_2$. At low temperature, this system forms…
The atomic dynamics of linear chains embedded in a crystalline matrix or adsorbed on its surface is studied. A linear chain formed by substitutional impurities in a surface layer and at the same time offsetting from this layer was analyzed…
The study of nanostructures' vibrational properties is at the core of nanoscience research, they are known to represent a fingerprint of the system as well as to hint the underlying nature of chemical bonds. In this work we focus on…
The purity of graphene samples is of crucial importance for their experimental and practical use. In this regard, the detection of the defects is of direct relevance. Here, we show that structural defects in graphene samples give rise to…
We have determined the vibrational properties of a sodium tetrasilicate (Na$_{2}$Si$_{4}$O$_{9}$) glass model generated by molecular dynamics simulations. The study has been carried out using a classical valence force fields approach as…
Amorphous solids are dynamically inhomogeneous due to in lack of translational symmetry and hence exhibit vibrational properties different from crystalline solids with anomalous low frequency vibrational density of states (VDOS) and related…
We preform large-scale \emph{ab initio} density functional theory calculations to study the lattice strain and the vibrational properties of colloidal semiconductor core-shell nanoclusters with up to one thousand atoms (radii up to…
We argue that quantum fluctuations of the phase of the order parameter may strongly affect the electron density of states (DOS) in ultrathin superconducting wires. We demonstrate that the effect of such fluctuations is equivalent to that of…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
The structure and vibrational density of states (VDOS) of polymer glasses are investigated using numerical simulations based on the classical Kremer-Grest bead-spring model. We focus on the roles of chain length and bending stiffness, the…
When a macroscopic metallic wire is subject to tensile stress, it necks down smoothly as it elongates. We show that nanowires with radii comparable to the Fermi wavelength display remarkably different behavior. Using concepts from fluid…
In recent years, active Brownian particles have emerged as a prominent model system for comprehending the behaviors of active matter, wherein particles demonstrate self-propelled motion by harnessing energy from the surrounding environment.…
Bulk-mode acoustic waves in a crystalline material exert lattice strain through the thickness of the sample, which couples to the spin Hamiltonian of defect-based qubits such as the nitrogen-vacancy (NV) center defect in diamond. This…
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…
We present phonon dispersions, element-resolved vibrational density of states (VDOS) and corresponding thermodynamic properties obtained by a combination of density functional theory (DFT) and nuclear resonant inelastic X-ray scattering…