相关论文: Melting Point Shift in Supported Metal Nanocluster…
We describe briefly a possible coagulation mechanism for unipolar nanodust clouds of 3 nm single charged metal nanoparticles. A theoretical dependence of the critical cloud concentration vs the Hamaker constant is derived and compared with…
The diffusion of monovacancies in gold has been studied by computer simulation. Multiple jumps have been found to play a central role in the atomic dynamics at high temperature, and have been shown to be responsible for an upward curvature…
The contrasting melting behavior of different surface orientations in metals can be explained in terms of a repulsive or attractive effective interaction between the solid-liquid and the liquid-vapor interface. We show how a crucial part of…
Melting is analyzed dynamically as a problem of localization at a liquid-solid interface. A Lindemann-like criterion of melting is derived in terms of particular vibrational amplitudes, which turn out to equal a universal quotient (about…
We use in situ transmission electron microscopy with automated tracking to study supported gold nanoparticles (NPs) during high-temperature vacuum annealing. \rev{The average mass loss per NP is governed by a flat, nearly size-independent…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
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…
In the framework of melting as a dislocation-mediated phase transition we derive an equation for the pressure dependence of the melting temperatures of the elements valid up to pressures of order their ambient bulk moduli. Melting curves…
The aim of this work is the development of scientifically based ways of influencing the process of nucleation of crystallization centres to control the cast structure and the properties of blanks at the casting stage. The possibility of…
We study analytically the Mott transition of the N-orbital Hubbard model using dynamical mean-field theory and a low-energy projection onto an effective Kondo model. It is demonstrated that the critical interaction at which the insulator…
Physical adsorption of atoms, molecules and clusters on surface is known. It is linked to many phenomena in physics, chemistry, and biology. Usually the studies of adsorption are limited to the particle sizes of up to ~10^2-10^3 atoms.…
The existence of shell structure and the accompanying high degeneracy of electronic levels leads to the possibility of strong superconducting pairing in metallic nanoclusters with N~100-1000 delocalized electrons. The most favorable cases…
We present a dynamical mean-field theory (DMFT) study of the charge and orbital correlations in finite-size La$_{0.5}$Ca$_{0.5}$MnO$_3$ (LCMO) nanoclusters. Upon nanostructuring LCMO to clusters of 3 nm diameter, the size reduction induces…
A physical mechanism has been proposed to describe the formation of a stable state of a nonwetting liquid after filling of a porous medium at an increased pressure with the subsequent reduction of the overpressure to zero. It has been shown…
Nanomaterials based on MoS2 are remarkably versatile; MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and the hydrogen evolution reaction, and transition metal dichalcogenides in general have recently…
Density--functional simulations have been performed on Na$_{55}$, Na$_{92}$ and Na$_{142}$ clusters in order to understand the experimentally observed melting properties [M. Schmidt \textit{et al.}, Nature (London) \textbf{393}, 238…
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…
Classical nucleation theory predicts size-dependent nucleation and melting due to surface and confinement effects at the nanoscale. In correlated electronic states, observation of size-dependent nucleation and melting is rarely reported,…
We follow the dynamic evolution of a cluster of Ising spins pointing up surrounded by other spins pointing down, on a lattice. The cluster represents a liquid drop. Under a microscopic point of view, the short range ferromagnetic coupling…
Despite the long-recognized fact that chemical structure and specific interactions greatly influence the thermodynamic properties of polymer systems, a predictive molecular theory that enables systematically addressing the role of chemical…