Related papers: Sieving hydrogen isotopes through two dimensional …
We investigate the quantum-mechanical localization of protonated and deterated isotopes in the symmetric low-barrier hydrogen-bonds of potassium dihydrogen phosphate (KDP) crystals in the paraelectric phase. The spatial density…
We show that the isotope effect leads to a completely different spectroscopic signal in hydrogen-deuterium mixtures, compared to pure elements that have the same crystal structure. This is particularly true for molecular vibrations, which…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…
The molecular dynamics of solid benzene are extremely complex; especially below 77 K, its inner mechanics remain mostly unexplored. Benzene is also a prototypical molecular crystal that becomes energetically frustrated at low temperatures…
The mixing behavior of hydrogen with heavier elements plays a key role in modeling the interiors of giant planets such as Jupiter and Saturn. Using density functional theory combined with molecular dynamics, we investigate hydrogen-neon…
We study the ionization process involving antiproton and hydrogen in the energy range between 0.1 keV to 500 keV, using single center close coupling approximation. We construct the scattering wave function using B-spline bases. The results…
Nanoporous membranes based on two dimensional materials are predicted to provide highly selective gas transport in combination with extreme permeability. Here we investigate membranes made from multilayer graphdiyne, a graphene-like crystal…
Hexagonal boron nitride (h-BN) is a critical material for 2D electronic devices for graphene and has attracted a considerable amount of attention owing to its structural similarity and semiconducting property. However, modifying its…
The contribution of \Delta isobar to the correction on proton polarizability in the hyperfine splitting of hydrogen and muonic hydrogen is calculated with the account of the experimental data on N-\Delta transition form factors.
The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86…
Nanoporous materials have the potential to be used as \emph{molecular sieves} to separate chemical substances in a mixture via selective adsorption and kinetic sieving. The separation of isotopologues is also possible via the so-called…
We discuss the problem of proton motion in Hydrogen bond materials with special focus on ice. We show that phenomenological models proposed in the past for the study of ice can be recast in terms of microscopic models in close relationship…
Isotope separation is one of the grand challenges of modern society and holds great potential for basic science, medicine, energy, and defense. We consider here a new and general approach to isotope separation. The method is based on an…
Water's ability to autoionize into hydroxide and hydronium ions profoundly influences surface properties, rendering interfaces either basic or acidic. While it is well-established that protons show an affinity to the air-water interface, a…
High precision radio-frequency, microwave and infrared spectroscopic measurements of the antihydrogen molecular ion $\bar{H}_{2}^{-}$ ($\bar{p}\bar{p}e^{+}$) compared with its normal matter counterpart provide direct tests of the CPT…
Strong electric fields can accelerate molecular dissociation reactions. The phenomenon known as the Wien effect was previously observed using high-voltage electrolysis cells that produced fields of about 10^7 V m-1, sufficient to accelerate…
As one of the most fascinating confined water/ice phenomena, two-dimensional square ice has been extensively studied and experimentally confirmed in recent years. Apart from the unidirectional homogeneous square icing patterns considered in…
Because of the dominant role of the surface of molecules and their individuality, molecules behave dis-tinctively in a confined space, which has far-reaching implications in many physical, chemical and bio-logical systems. Here, we…
The electronic properties of a graphene sheet with attached hydrogen atoms is studied using a modified Falicov-Kimball model on the honeycomb lattice. It is shown that in the ground state this system separates into two phases: fully…