Related papers: Model for High Temperature Phase of C70 Solid
We report intermolecular potential-energy calculations for solid C_${70}$ and determine the optimum static orientations of the molecules at low temperature; we find them to be consistent with the monoclinic structural model proposed by us…
We follow the structural transformation in solid C$_{70}$ from the high temperature hcp to a low temperature monoclinic phase using x-ray diffraction studies at controlled cooling-rates from 0.0033 to 0.42 K/min. Rapid cooling of the sample…
We study a system of heteronuclear molecules on a triangular lattice and analyze the potential of this system for the experimental realization of a supersolid phase. The ground state phase diagram contains superfluid, solid and supersolid…
We present a detailed analysis of the molecular kinetics of CHCl$_3$ in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determine the relaxation times for the molecular rotations in solid…
We investigate nuclear pasta structures at high temperatures in the framework of relativistic mean field model with Thomas-Fermi approximation. Typical pasta structures (droplet, rod, slab, tube, and bubble) are obtained, which form various…
A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
Near 20.48K and in the temperature range 60--70K, anomalous behavior of thermodynamic, spectral, plastic, elastic and other properties of solid methane is observed. The anomalies in the vicinity of 20.48K are due to the phase $\alpha-\beta$…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…
The paper presents an analysis of mechanical, structural, thermophysical and spectral properties of solid methane in temperature interval $0.5T_{tr} -T_{tr}$ ($T_{tr}$ is the triple point temperature) under equilibrium vapor pressure. It is…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
Kinetic temperature is a fundamental parameter in molecular clouds. Symmetric top molecules, such as NH$_3$ and CH$_3$CCH, are often used as thermometers. However, at high temperatures, NH$_3$(2,2) can be collisionally excited to…
X-ray diffraction experiments show that solid 4He grown in aerogel is highly polycrystalline, with a hcp crystal structure (as in bulk) and a crystallite size of approximately 100 nm. In contrast to the expectation that the highly…
A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles…
The results on the lattice instability, invoked by applying a negative pressure on pure C60 solid, are described. The results of such a calculation are used to correlate the experimentally achieved results on the superconducting transition…
Hydrogen point defects in silicon still hold unsolved problems, whose disclosure is fundamental for future advances in Si technologies. Among the open issues is the mechanism for the condensation of atomic hydrogen into molecules in Si…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…
Extensive molecular dynamics simulations show that a short-range central potential, suited to model C60, undergoes a high temperature transition to a glassy phase characterized by the positional disorder of the constituent particles.…
Systems whose potential energies consists of pieces that scale as r^-2 together with pieces that scale as r^2, show no violent relaxation to Virial equilibrium but may pulsate at considerable amplitude for ever. Despite this pulsation these…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…