Related papers: Thermal stability of cubane C8H8
The temperature dependences of the lifetimes of polycubanes C4+4nH8 with n = 2 - 5 up to their decomposition have been directly calculated using the molecular dynamics method. It has been shown that the activation energy of decomposition of…
The temperature dependence of the lifetime of the thermally isolated metastable N8 cubane up to its decay into N2 molecules has been calculated by the molecular dynamics method. It has been demonstrated that this dependence significantly…
The results of computer simulation of the dynamics of fullerene C_20 at different temperatures are presented. It is shown that, although it is metastable, this isomer is very stable with respect to the transition to a lower energy…
The thermal stability of the (C_20)_2 cluster dimer consisting of two C_20 fullerenes is examined using a tight-binding approach. Molecular dynamics simulations of the (C_20)_2 dimer at temperatures T = 2000 - 3500 K show that the finite…
A novel algorithm has been proposed for simulating thermal decomposition of atomic clusters at such low temperatures that the corresponding lifetimes are macroscopic and, hence, standard molecular dynamics algorithms are inapplicable. The…
An expression is derived for calculating microcanonical-ensemble averages of the kinetic energies of atoms of different types in clusters isolated from the environment. This expression is a natural generalization of the solution to the…
Our numerical calculations on small carbon clusters point to the existence of a metastable three-dimensional eight-atom cluster C$_8$ which has a shape of a six-atom triangular prism with two excess atoms above and below its bases. We gave…
Solid cubane, which is composed of weakly interacting cubic molecules, exhibits many unusual and interesting properties, such as a very large thermal expansion and a first-order phase transition at T$_{p}$=394 K from an…
Molecular dynamics simulations are utilized to study the microwave heating of methane hydrate by the five-body rotation coordinate system with the TIP5P-Ewald model. The structure I of methane hydrate is constructed, and the ice and free…
The standard formation enthalpy and enthalpy from binary oxide of yttrium cuprate have been determined by solution calorimetry combining the solution enthalpies of Y2Cu2O5 and Y2O3 + 2CuO mixture in 6 M HCl at 323.15 K and literature data.…
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…
We report classical and tight-binding molecular dynamics simulations of the C$_{60}$ fullerene and cubane molecular crystal in order to investigate intermolecular dynamics and polymerization processes. Our results show that, for 200 K and…
The thermal stability of MgB2 has been studied experimentally to determine the role of thermodynamic and kinetic barriers in the decomposition process. The MgB2 decomposition rate approaches one monolayer per second at 650 C and has an…
The prediction of superconductivity above 200 K in CaH$_6$ revolutionized research on hydrogen-rich superconductors, and subsequent experiments have verified this prediction, while unidentified peaks in XRD and the decrease in…
For temperatures above $T^*=130$K C$_{60} \cdot$C$_8$H$_8$ forms a cubic crystal consisting of two interpenetrating fcc sublattices, one of freely rotating Buckys C$_{60}$ and the other of orientationally ordered cubane C$_8$H$_8$. The…
Structure of the Ga-stabilized GaAs(001)-c(8x2) surface has been studied using rocking-curve analysis of reflection high-energy electron diffraction (RHEED). The c(8x2) structure emerges at temperatures higher than 600C, but is unstable…
The possible formation of a "cluster molecule" (C20)2 from two single C20 fullerenes is studied by the tight-binding method. Several (C20)2 isomers in which C20 fullerenes are bound by strong covalent forces and retain their identity are…
Stability of recently predicted cage-like carbon cluster C$_8$ (prismane) against its transformations to structures lying at lower energies is studied theoretically. The smallest energy barrier inhibiting prismane transformation is shown to…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
Microwave heating of methane hydrate is investigated with electrostatic molecular dynamics simulations by the SPC/E water model. The structure I of methane hydrate is constructed. When the methane hydrate with a density of 0.91…