Related papers: Melting in large sodium clusters: An orbital-free …
We carry out computer simulations of a simple, two-dimensional off-lattice model that exhibits inverse melting. The monodisperse system comprises core-softened disks interacting through a repulsive square shoulder located inside an…
We use molecular dynamics computer simulations to study the relaxation dynamics of Na2O-2(SiO2) in its molten, highly viscous state. We find that at low temperatures the incoherent intermediate scattering function for Na relaxes about 100…
We report a novel behavior of the surface plasmon linewidth in sodium nanospheres Na$_{1760}$ changing with the electron temperature, which monotonically decreases and bears a discontinuous sudden drop at high electron temperatures. Our…
In this work, a unified numerical model is used to determine the melting thresholds and to investigate early stages of melting of several crystalline semiconductors (Si, Ge, GaAs, CdTe and InP) irradiated by nanosecond laser pulses. A…
We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte-Carlo simulations. Our analysis focuses on…
The response of $nm$-size spherical superconducting clusters to a magnetic field is studied for the canonical ensemble of electrons in a single degenerate shell. For temperatures close to zero, the discreteness of the electronic states…
The temperature dependence of structural properties for infinitely long gold nanowires is studied. The molecular dynamics simulation method and the embedded-atom potential are used. The wires constructed at T=0 K with a face-centered cubic…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
By path integral Monte Carlo simulations we study the phase diagram of two - dimensional mesoscopic clusters formed by electrons in a semiconductor quantum dot or by indirect magnetoexcitons in double quantum dots. At zero (or sufficiently…
We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that…
We investigate - with Monte Carlo computer simulations - the phase behaviour of dimeric colloidal molecules on periodic substrates with square symmetry. The molecules are formed in a two-dimensional suspension of like charged colloids…
The isochoric thermal conductivity of solid nitrogen has been investigated on four samples of different densities in the temperature interval from 20 K to the onset of melting. In alfa-N2 the isochoric thermal conductivity exhibits a…
We report the observation of a stepwise "melting" of the low-temperature Na-vacancy order in the layered transition metal oxide Na0.7CoO2. High-resolution neutron powder diffraction indicates the existence of two first-order structural…
Among all the freezing transitions, that of water into ice is probably the most relevant to biology, physics, geology or atmospheric science. In this work we investigate homogeneous ice nucleation by means of computer simulations. We…
Morphology plays a crucial role in deciding the chemical and optical properties of nanomaterials due to confinement effects. We report the morphology transition of colloidal molybdenum disulfide (MoS$_2$) nanostructures, synthesized by one…
We report the specific heat $c_N$ around the melting transition(s) of micrometer-sized superparamagnetic particles confined in two dimensions, calculated from fluctuations of positions and internal energy, and corresponding Monte Carlo…
Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H$_2$O]$_n$ are investigated using Molecular Dynamics experiments. Three different aggregate sizes were…
We investigate the characteristics of two dimensional melting in simple atomic systems via isobaric-isothermal ($NPT$) and isochoric-isothermal ($NVT$) molecular dynamics simulations with special focus on the effect of the range of the…
Evolution of structure of spherical SiO2 nanoparticles upon cooling from the melt has been investigated via molecular-dynamics (MD) simulations under non-periodic boundary conditions (NPBC). We use the pair interatomic potentials which have…
We report a systematic study of the $c$ lattice parameter in the Na$_{x}$CoO$_{2}$ phases versus Na content $x>0.5$, in which sodium always displays ordered arrangements. This allows us to single out the first phase which exhibits an AF…