相关论文: Non-local Chemistry Driven by Cation-Anion Size Di…
The polymorphism and mechanism of helium compounds is crucial for understanding the physical and chemical nature of He-bearing materials under pressures. Here, we predict two new types of He-bearing compounds, MgHe and MgnHe (n = 6, 8, 10,…
Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically…
We have studied the structure of $^4$He droplets doped with magnesium atoms using density functional theory. We have found that the solvation properties of this system strongly depend on the size of the $^4$He droplet. For small drops, Mg…
The energy landscape of helium-nitrogen mixtures is explored by ab initio evolutionary searches, which predicted several stable helium-nitrogen compounds in the pressure range from 25 to 100 GPa. In particular, the monoclinic structure of…
The effects of interactions between He- and clusters of fullerenes in helium nanodroplets are described. Electron transfer from $He^{-}$ to $(C_{60})_n$ and $(C_{70})_n$ clusters results in the formation of the corresponding fullerene…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
Helium and rare gases (RG: Ne, Ar, Kr, Xe) are typically considered chemically inert, yet under the extreme pressures of planetary interiors they may form compounds with unexpected properties. Using crystal structure prediction and…
A non-expanded theory is used for dispersion potentials between atoms and ions dissolved in a medium. The first-order dispersion interaction between two atoms in an excited state must account for the fact that the two atoms are coupled via…
We demonstrate in this paper that high pressure can promote the reactions between the ionic compounds and H2 molecules and form thermodynamically stable hybrid compounds. Using crystal structure search method based on first principles…
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…
The cubic antifluorite structure comprises a face-centered cubic sublattice of anions with cations on the tetrahedral sites. The voids in the antifluorite structure that are crucial for superionicity in Li2O might also act as atomic traps.…
An analogue to Raoult's law is determined for the case of a 3He-4He mixture adsorbed in the interstitial channels of a bundle of carbon nanotubes. Unlike the case of He mixtures in other environments, the ratio of the partial pressures of…
Climate change motivates the search for non-carbon-emitting energy generation and storage solutions. Metal hydrides show promising characteristics for this purpose. They can be further stabilized by tailoring the negative pressure of…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
Density-functional theory calculations based on conventional as well as hybrid exchange-correlation functionals have been carried out to study the properties of helium in various oxides (Al2O3, TiO2, Y2O3, YAP, YAG, YAM, MgO, CaO, BaO, SrO)…
The vibrational frequency of hydrogen molecules has been observed to increase strongly with He concentration in helium hydrogen fluid mixtures. This has been associated with He-H interactions, either directly through chemical bonding, or…
Uranium is considered as a very important nuclear energy material because of the huge amount of energy released. As the main products of spontaneous decay of uranium, helium is difficult to react with uranium for its chemical inertness.…
In situ electrochemical cells were assembled with an amorphous germanium (a-Ge) film as working electrode and sodium foil as reference and counter electrode. The stresses generated in a-Ge electrodes due to electrochemical reaction with…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Extending the recently-developed bond-order-length-strength (BOLS) correlation mechanism [Sun CQ, Prog Solid State Chem 2007, 35, 1-159] to the pressure domain has led to atomistic insight into the phase stability of nanostructures under…