相关论文: Organic compounds in metallic hydrogen
Hydrogen in metals is a significant research area with far-reaching implications, encompassing diverse fields such as hydrogen storage, metal-insulator transitions, and the recently emerging phenomenon of room-temperature ($\textit{$T_C$}$)…
Interstellar hydrides -- that is, molecules containing a single heavy element atom with one or more hydrogen atoms -- were among the first molecules detected outside the solar system. They lie at the root of interstellar chemistry, being…
We calculate the atomic structure of hydrogen and helium, atoms and molecules in an intense magnetic field, analytically and numerically with a judiciously chosen basis.
Deep elemental composition is a challenging measurement to achieve in the giant planets of the solar system. Yet, knowledge of the deep composition offers important insights in the internal structure of these planets, their evolutionary…
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…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
Hot rocky super-Earths are thought to be sufficiently irradiated by their host star to melt their surface and thus allow for long-lasting magma oceans. Some processes have been proposed for such planets to have retained primordial hydrogen…
Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for structurally and…
Metal-organic frameworks are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology, and medicine-based disciplines. Since the development of the field in its current form more…
Oxygen ($O_2$) is one of the most important elements required to sustain life. The concentration of $O_2$ on Earth has been accumulated over millions of years and has a direct connection with that of $CO_2$. Further, $CO_2$ plays an…
The reactions of carbon atoms with dihydrogen have been investigated in liquid helium droplets at $T$ = 0.37 K. A calorimetric technique was applied to monitor the energy released in the reaction. The barrierless reaction between a single…
The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…
High-pressure metal-hydride (MH) research evolved into a thriving field within condensed matter physics following the realisation of metallic compounds showing phonon mediated near room-temperature superconductivity. However, severe…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
Methane is the simplest hydrocarbon, yet it exhibits an extraordinarily complicated series of crystal phases. Notably, the non-plastic phases have large unit cells with nearly, but not quite cubic symmetry. Furthermore, although non-polar…
Hydrogen sulfide (H2S) is a prototype molecular system and a sister molecule of water. The phase diagram of solid H2S at high pressures remains largely unexplored arising from the challenges in dealing with the looser S-H bond and larger…
Complex organic molecules (COMs) have been observed in comets, hot cores and cold dense regions of the interstellar medium. It is generally accepted that these COMs form on icy dust grain through the recombination reaction of radicals…
Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic…
Hydrogen embrittlement in metals (HE) is a serious challenge for the use of high strength materials in engineering practice and a major barrier to the use of hydrogen for global decarbonization. Here we describe the factors and variables…
Studying crystal structures of superprotonic phases of alkali metal hydrogen sulfates and selenates, a very unusual phenomenon has been revealed. Dynamically disordered hydrogen atoms with low position occupancies are clearly seen in…