相关论文: Pentazole and Ammonium Pentazolate: Crystalline Hy…
Bimetallic catalysts provide new routes toward sustainable ammonia synthesis, but the structural dynamics controlling their performance under real-world conditions remain poorly understood. Here, we combine in situ gas-cell and multimodal…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
Room temperature angle-dispersive x-ray diffraction measurements on zircon-type YPO4 and ErPO4, and monazite-type GdPO4, EuPO4, NdPO4, and LaPO4 were performed in a diamond-anvil cell up to 27 GPa using neon as pressure-transmitting medium.…
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…
Hydrogen has been the essential element in the development of atomic and molecular physics1). Moving to the properties of dense hydrogen has appeared a good deal more complex than originally thought by Wigner and Hungtinton in their seminal…
The adsorption behaviour of hazardous gas molecules, namely nitrogen dioxide (NO$_2$) and ammonia (NH$_3$), on phosphorene nanosheet (PNS) was explored by means of ab initio technique. To improve the structural solidity of pristine PNS, we…
Nickelates have attracted enormous attention since the discovery of high-temperature superconductivity in La3Ni2O7 under high pressure. However, whether superconducting nickelate single crystals can be prepared at ambient pressure remains…
Several calorimetric measurements have shown that 1-ethyl-3-methylimidazolium dicyanamide, [C2C1im][N(CN)2], is a glass-forming liquid, even though it is a low-viscous liquid at room temperature. Here we found slow crystallization during…
The search for high-temperature superconductors in hydrides under high pressure has always been a research hotspot. Hydrogen-based superconductors offer an avenue to achieve the long-sought goal of superconductivity at room temperature. We…
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
Search of materials with C-N composition hold a great promise in creating materials which would rival diamond in hardness due to the very strong and relatively low-ionic C-N bond. Early experimental and theoretical works on C-N compounds…
The addition of small amounts of $H_2$ were investigated in a DC glow discharge in $N_2$, at low pressure (~1 mbar) and low power (0.05 to 0.2 $W.cm^{-3}$). We quantified the electric field, the electron density, the ammonia production and…
Molecular hydrogen was pressurized in a diamond anvil cell at temperatures between 5 and 83 K. At a sufficiently high pressure, estimated to be between 477 to 491 GPa, hydrogen became metallic, determined by its reflectance in the near…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
Phosphorus (P) is one of the important elements for the formation of life and plays a crucial role in several biochemical processes. Recent spectral line surveys have confirmed the existence of P-bearing molecules, especially PN and PO, in…
Nitrogen is the fifth most abundant element in the Universe, yet the gas-phase chemistry of N-bearing species remains poorly understood. Nitrogen hydrides are key molecules of nitrogen chemistry. Their abundance ratios place strong…
The different types of magnetism arise mainly from how electrons move and interact with each other. In this work, we show how protons (H$^+$) also exhibit magnetic behavior. We measured the magnetic susceptibility of the ammonium halides…
In recent years, several aromatic molecules (benzene-based rings) have been detected in the cold molecular cloud TMC-1, with its CN-derivative, benzonitrile (c-C$_6$H$_5$CN), also identified in other nearby cold sources. However, observed…
Transition metal nitrides have been suggested to have both high hardness and good thermal stability with large potential application value, but so far stable superhard transition metal nitrides have not been synthesized. Here, with our…