相关论文: Pentazole and Ammonium Pentazolate: Crystalline Hy…
This paper reports on the one-pot synthesis of main-chain imidazolium-containing polymers, some of which show unusually high thermal stability. The imidazolium polymers were obtained by modified Debus-Radziszewski reactions for the chain…
Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…
Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…
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 crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice Dynamics (QHLD) method, based on atom-atom potential. We show that two crystalline phases of pentacene exist, rather similar in thermodynamic…
Using ab initio evolutionary simulations, we explore all the possible stoichiometries for Mg-O system at pressures up to 850 GPa. In addition to MgO, our calculations find that two extraordinary compounds MgO2 and Mg3O2 become…
We have investigated structural and magnetic phase transitions under high pressures in a quaternary rare earth transition metal arsenide oxide NdCoAsO compound that is isostructural to high temperature superconductor NdFeAsO. Four-probe…
Starphenes are attractive compounds due to their characteristic physicochemical properties that are inherited from acenes, making them interesting compounds for organic electronics and optics. However, the instability and low solubility of…
Underground storage of hydrogen and ammonia in geological formations is essential for renewable energy integration, but salt precipitation during gas injection may threaten storage performance. While extensively studied for CO2 systems,…
Penta-graphene is the name given to a novel puckered monolayer of carbon atoms tightly packed into an inerratic pentagonal network, theoretically, which exhibits excellent thermal and mechanical stability and can be rolled into…
High-temperature and high-pressure experiments were conducted on columbite-type ZnNb2O6, reaching temperatures up to 873 K at ambient pressure and pressures up to 30 GPa at ambient temperature, respectively. Through systematic analysis…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
The hydrogen-methane compound (H_2)_4CH_4---or for short H4M---is one of the most promising hydrogen-storage materials. This van der Waals compound is extremely rich in molecular hydrogen: 33.3 mass%, not including the hydrogen bound in…
The detection of benzonitrile (C6H5CN), 1- and 2-cyano-naphthalene (C10H7CN) in the cold, dark molecular cloud TMC-1 at centimetre (cm) wavelengths has opened up prospects for the detection of other N- and CN-containing polycyclic aromatic…
Bulk single crystals of manganese phosphide (MnP) were grown from melt at 1 GPa and 1200 C by using a cubic-anvil, high-pressure, and high-temperature technique. The obtained black colored crystals exhibit a plate-like morphology, with flat…
Transparent and colorless hexagonal boron nitride (hBN) single crystals were grown from the Mg-B-N system using high-pressure high-temperature cubic anvil technique. By varying the synthesis conditions we could determine the sequence of…
We investigate the effect of annealing temperature on the crystalline structure and physical properties of tantalum-pentoxide films grown by radio frequency magnetron sputtering. For this purpose, several tantalum films were deposited and…
In order to probe electron wave functions involved in the bonding of NH$_4$F, we have performed Compton scattering experiments in an oriented single crystal and in a powder. Ab initio calculations of the Compton profiles for NH$_4$F and…
Crystalline microporous materials are solids formed by interconnected pores of less than 2 nm in size. Typically, they possess large surface areas desirable for versatile applications such as catalysis, gas adsorption, and energy storage.…
Attempts of synthesis of ionic (NH4)(BH3NH2BH2NH2BH3) using metathetical approach resulted in a mixture of the target compound and a partly dehydrogenated molecular NH3BH2NH2BH2NH2BH3 product. The mixed specimen was characterized by NMR and…