Related papers: Thermal stability of cubane C8H8
Recent experiments have shown that CeH9 and (Ce,La)H9 can be synthesized under high pressure between 90-170GPa and become a superconductor with a high value of superconducting critical temperature (Tc) between 100-200K. In this work, we…
Small hydrocarbons are an important organic reservoir in protostellar and protoplanetary environments. Constraints on desorption temperatures and binding energies of such hydrocarbons are needed for accurate predictions of where these…
$\alpha$ decay is one of the prominent decay modes in the nucleosynthesis of heavy and super-heavy elements synthesized at temperatures of the order of Giga Kelvin. To facilitate the investigation of the role played by the $\alpha$ decay…
A roughly constant temperature over a wide range of densities is maintained in molecular clouds through radiative heating and cooling. An isothermal equation of state is therefore frequently employed in molecular cloud simulations. However,…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
Metastable nanostructures are kinetically trapped in local energy minima featuring intriguing surface and material properties. To unleash their potential, there is a need for non-equilibrium processes capable of stabilizing a large range of…
The molecular dynamics of solid benzene are extremely complex; especially below 77 K, its inner mechanics remain mostly unexplored. Benzene is also a prototypical molecular crystal that becomes energetically frustrated at low temperatures…
Recently for the first time a stable compound of He and Na (Na2He) is predicted at high pressure. We explore the pressure dependent elastic, mechanical and thermodynamic properties of this newly discovered Na2He by using ab initio…
The observed "simple cubic" (sc) phase of elemental Ca at room temperature in the 32-109 GPa range is, from linear response calculations, dynamically unstable. By comparing first principle calculations of the enthalpy for five sc-related…
The radiative cooling rates of C$_N^+$ clusters ($N = 9, 11, 12, 17-27$) have been measured in the ultrahigh vacuum of an electrostatic storage ring to values on the order of $10^4$ s$^{-1}$. The rates were measured as a competing channel…
Two-dimensional complexes of C_20 fullerenes connected to each other by covalent bonds have been studied. Several isomers with different types of intercluster bonds have been revealed. The lifetimes of the (C_20)_MxM systems with M = 2 and…
The composition-dependent thermal stability of (Cr$_{0.47 \mp 0.03}$Al$_{0.53 \mp 0.03}$)$_{z}$(O$_{y}$N$_{1-y}$)$_{1-z}$ thin films with O concentrations of y = 0, 0.15, and 0.40 is investigated up to 1200 {\deg}C and then compared to…
We present a joint theoretical and experimental study to investigate polymorphism in $\alpha$-sexithiophene (6T) crystals. By means of density-functional theory calculations, we clarify that the low-temperature phase is favorable over the…
Depending on the temperature, the C70 solid crystallizes in several structures. At high temperature (T > 340K), the ellipsoidal C70 molecule rotates freely in all directions and may be treated as a uniform thick spherical shell with inner…
The temperature-dependent electronic structures of heavy fermion compound CeB$_{6}$ are investigated thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The band structure,…
Analysis of kinetic literature suggests several electronic rearrangements above 600K involving O- (subperoxides) in YBa2Cu3Oy. Slow cooling to 260K produces a Tc=50K level with conventional plane and cell volume contracted varieties (P-V-),…
Molecular simulation study of the heat capacity of metastable water between 100K and 300K Molecular simulations have been used to study the heat capacity of metastable liquid water at low temperature adsorbed on a smooth surface. These…
Recent precise observations of the 2.7 K CMB by the Planck mission toward the Coma cluster are not in agreement with X-ray measurements. To reconcile both types of measuring techniques we suggest that unstable dark matter is the cause of…
The discovery of high-temperature superconductors remains a central challenge in materials science. Hydrogen-rich compounds are among the most promising candidates, as they can exhibit phonon-mediated superconductivity at elevated critical…
The production of alpha particle decaying heavy nuclei in reactions of 7.5-6.1 MeV/nucleon $^{238}$U +$^{232}$Th has been explored using an in-beam detection array composed of YAP scintillators and gas ionization chamber-Si telescopes.…