Related papers: Melting behavior of large disordered sodium cluste…
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters,…
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…
The fission of highly charged sodium clusters with fissilities X>1 is studied by {\em ab initio} molecular dynamics. Na_{24}^{4+} is found to undergo predominantly sequential Na_{3}^{+} emission on a time scale of 1 ps, while Na_{24}^{Q+}…
The melting of metallic nanoparticles is governed by surface pre-melting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this classical view, we report facet-dependent surface pre-melting…
We present results of computer simulations of a parahydrogen cluster of a thousand molecules, corresponding to approximately 4 nm in diameter, at temperatures between 1 K and 10 K. Examination of structural properties suggests that the…
We describe a simple model for the melting and optical properties of a DNA/gold nanoparticle aggregate. The optical properties at fixed wavelength change dramatically at the melting transition, which is found to be higher and narrower in…
Between 19 and 54 GPa, potassium has a complex composite incommensurate host-guest structure which undergoes two intraphase transitions over this pressure range. The temperature dependence of these host-guest phases is further complicated…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
In this work, we use large-scale molecular dynamics simulations coupled to free energy calculations to identify for the first time a limit of stability (spinodal) and a change in the nucleation mechanism in aqueous NaCl solutions. This is a…
Zn nanoclusters (NCs) are deposited by Low-energy cluster beam deposition technique. The mechanism of oxidation is studied by analysing their compositional and morphological evolution over a long span of time (three years) due to exposure…
Characterizing the melting behaviour of monometallic nanoparticles is a great challenge from both the experimental and the theoretical point of view. To this end, we disclose a universal signature based on the cluster's pair distribution…
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…
The configurational and melting properties of large two-dimensional clusters of charged classical particles interacting with each other via the Coulomb potential are investigated through the Monte Carlo simulation technique. The particles…
The nucleation and structure of silicon nanocrystals formed by different preparation conditions and silicon concentration (28 - 70 area %) have been studied using Transmission Electron Microscopy (TEM), Energy Filtered TEM (EFTEM) and…
The melting of 2D dust clusters caused by one additional particle in the lower layer has experimentally been observed to undergo a two-step transition, which divides the phase of the cluster into three stages. The first transition is a jump…
We study melting in a two-dimensional system of classical particles with Gaussian-core interactions in disordered environments. The pure system validates the conventional two-step melting with a hexatic phase intervening between the solid…
With the advances in miniaturization, understanding and controlling properties of significant technological systems like silicon in nano regime assumes considerable importance. It turns out that small silicon clusters in the size range of…
Single crystals of sodium cobaltates Na$_{x}$CoO$_{2}$ with $x \approx 0.8$ were grown by the floating zone technique. Using electrochemical Na de-intercalation method we reduced the sodium content in the as-grown crystals down to pure…
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…
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…