Related papers: Thermal stability of cubane C8H8
Si hyperdoped with chalcogens (S, Se, Te) is well-known to possess unique properties such as an insulator-to-metal transition and a room-temperature sub-bandgap absorption. These properties are expected to be sensitive to a post-synthesis…
The existence of a body centered tetragonal phase of Cu has been investigated in this manuscript when the single crystal FCC Cu is subjected to both high pressure and high temperature. The results have been demonstrated through DFT…
We report measurements on magnetization reversal in the Fe$_8$ molecular magnet using fast pulsed magnetic fields of 1.5 kT/s and in the temperature range of 0.6-4.1 K. We observe and analyze the temperature dependence of the reversal…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
Using density functional theory we examine the crystal structure and the finite-temperature thermodynamics of formation and dehydrogenation for the new quaternary hydride Li4BN3H10. Two recent studies based on X-ray and neutron diffraction…
Studies of the 16O(9Be,alpha7Be)14C and 7Li(9Be,alpha7Li)5He reactions at E{beam}=70 MeV have been performed using resonant particle spectroscopy techniques. The 11C excited states decaying into alpha+7Be(gs) are observed at 8.65, 9.85,…
Stability of 248-254^Cf nuclei against alpha and cluster emission is studied within our Coulomb and proximity potential model (CPPM). It is found that these nuclei are stable against light clusters (except alpha particle) and instable…
Indene (C$_9$H$_8$) is the only polycyclic pure hydrocarbon identified in the interstellar medium to date, with an observed abundance orders of magnitude higher than predicted by astrochemical models. The dissociation and radiative…
We present a first temperature dependence and kinetic isotope effect study on the reaction of C_2(a^3Pi_u) with methanol. The bimolecular rate constants for a series of methanol isotopomers have been measured as a function of temperature…
The preparation of mixed crystals of NaBr and KBr from melt as well as their physical characterization have been reported. Electrical measurements were carried out at various temperatures, which showed that their conductivity increases with…
Starting from experimental studies on alpha-clustering in excited self-conjugate nuclei (from $^{16}$O to $^{28}$Si), temperature and density conditions for such a clustering are determined. Measured temperatures have been found in the…
In the search for MgB2-like phonon-mediated superconductors we have carried out a systematic density functional theory study of the Ca-B system, isoelectronic to Mg-B, at ambient and gigapascal pressures. A remarkable variety of candidate…
The thermodynamical stability of ${\rm Al(BH_4)_3}$ has been investigated using first-principles calculations based on density functional theory. The heats of formation are obtained to be -132 and $-131 {\rm kJ/mol}$ without the zero-point…
The cooling process of a protoneutron star is investigated with focus on its sensitivity to properties of hot and dense matter. An equation of state, which includes the nucleon effective mass and nuclear symmetry energy at twice the…
The thermal decomposition of norbornane (dissolved in benzene) has been studied in a jet stirred reactor at temperatures between 873 and 973 K, at residence times ranging from 1 to 4 s and at atmospheric pressure, leading to conversions…
Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…
Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high-symmetry geometric structure of bare Ti8O12 cluster composed of 8 Ti atoms forming a cube, which O atoms are at midpoints of all of its edges, in excellent…
The thermal characteristics of silicon between 15 and 300 deg K are investigated by applying a computer program on the solution of the differential heat diffusion equation. The computer model is linked to high-purity silicon through a set…
We use computer simulations to study the cooling rate dependence of the stability and energetics of model glasses created at constant pressure conditions and compare the results with glasses formed at constant volume conditions. To examine…
Dielectric response has been studied for a new manganocuprate, Gd3Ba2Mn2Cu2O12 (Gd3222) as a function of temperature (100 - 300 K) and frequency (75 kHz to 1 MHz). The dielectric constant (e) exhibits a two step increase (two peaks) in e(T)…