Related papers: Sodium Pentazolate: a Nitrogen Rich High Energy De…
Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, 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…
The complex structures and electronic properties of alkali metals and their alloys provide a natural laboratory for studying the interelectronic interactions of metals under compression. A recent theoretical study (J. Phys. Chem. Lett.…
Alkali metals exhibit unexpected structures and electronic behavior at high pressures. Compression of metallic sodium (Na) to 200 GPa leads to the stability of a wide-band-gap insulator with the double hexagonal hP4 structure. Post-hP4…
Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-dimensional double-layer interlocked Li4(N5)2 nitrogen-rich…
The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unusual stoichiometry remain…
We propose a new type of surfactants, namely, tetrazole derivatives which can be controllably removed from the nanoparticle surface. Tetrazoles are a peculiar class of heterocyclic compounds. The presence of four nitrogen atoms in the…
We map the high-pressure phase diagram of nitrogen hydrate up to 16 GPa at room temperature by combining neutron diffraction, Raman spectroscopy, and crystal structure prediction. We reveal a rich sequence of structural transformations,…
The polymeric phase of nitrogen connected by the lower (than three) order N-N bonds has been long sought after for the potential application as high energy density materials. Here we report a hitherto unknown polymeric N$_2$H phase…
Sodium iridium(V) oxide, NaIrO3, was synthesized by a high pressure solid state method and recovered to ambient conditions. It is found to be isostructural with CaIrO3, the much-studied structural analogue of the high-pressure…
Tin sulfides SnxSy are important class of materials that are actively investigated as novel photovoltaic and water splitting materials. First-principles evolutionary crystal structure search is performed with the goal of constructing the…
The nonstoichiometric NaxCoO2 system exhibits extraordinary physical properties that correlate with temperature and Na concentration in its layered lattice without evident long-range structure modification when conventional crystallographic…
The application of high pressure can fundamentally modify the crystalline and electronic structures of elements as well as their chemical reactivity, which could lead to the formation of novel materials. Here, we explore the reactivity of…
Sodium chloride (NaCl), a ubiquitous and chemically stable compound, has been considered inert under ambient conditions. Its typical B1 structure is highly isotropic without preferential direction, favoring the growth of a three-dimensional…
Potassium 1,1$'$-dinitroamino-5,5$'$ bistetrazolate (K$_2$DNABT) is a nitrogen rich (50.3 $\%$ by weight, \ce{K2C2N12O4}) green primary explosive with high performance characteristics namely velocity of detonation (D = 8.33 km/s),…
The development of safe, efficient, and reversible hydrogen storage materials is critical for advancing hydrogen-based energy technologies and achieving carbon-neutral goals. Ennea-Graphene, a new 2D carbon allotrope made of 4-, 5-, 6-, and…
A new extended solid nitrogen, referred to post-layered-polymeric nitrogen (PLP-N), was observed by further heating the layered-polymeric nitrogen (LP-N) to above 2300 K at 161 GPa. The new phase is found to be very transparent and exhibits…
Black phosphorus nitrogen (BP-N) is an attractive high-energy-density material. However, high-pressure synthesized BP-N will decompose at low-pressure and cannot be quenched to ambient conditions. Finding a method to stabilize it at 0 GPa…
Potassium is introduced into the crystalline herringbone structure of pentacene searching for a compound showing metallic electronic transport properties and, hopefully, superconductivity at small enough temperatures. Several possible…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…