Related papers: Revised crystal structure model of Li2NH by neutro…
We theoretically investigate the ground-state properties of a molecular para-hydrogen (p-H2) film in which crystallization is energetically frustrated by embedding sodium (Na) atoms periodically distributed in a triangular lattice. In order…
A new model for the intermediate compound of the hydrogen evolution reaction (HER) is proposed, for the electrochemical reduction of hydrogen in the presence of bisulfate on platinum(111). The formation of this compound, a regular 2…
From new neutron powder diffraction experiments on the chiral cubic ($P2{_1}3$) magnet manganese germanide MnGe, we analyse all of the possible crystal symmetry-allowed magnetic superstructures that are determined successfully from the…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
{It is necessary to understand the dynamics of the atomic gas to use complex modeling and to carry out detailed comparisons between theoretical models and observations.}{In a companion paper, we present high resolution bidimensional…
A chiral 4-fermion or 4-unit charge Coulomb structure for perturbed atom H implies that an intra-atomic H-Hbar transition must obey the same quantitative criteria as a classical intra-molecular Walden inversion. In a trigonal pyramid model…
The diffraction of atoms and molecules through tiny, sub-nanometre holes in atomically thin membranes is a promising approach for advancing atom interferometry sensing and atomic holography. However, dispersion interactions, such as the…
Ubiquitously found in the Universe, atomic hydrogen represents up to 70% of the neutral gas composition of the Milky Way. As an adatom, hydrogen can physisorb or chemisorb onto interstellar dust grains and icy mantles, thereby contributing…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
Liquid crystals alignment on 2D materials is known due to their intrinsic van der Waals interaction. Here, we demonstrate that direction of electric field can tune the alignment of liquid crystal adsorbed on 2D surface. Due to degeneracy of…
Although liquid water has been studied for many decades by (X-ray and neutron) diffraction measurements, new experimental results keep appearing, virtually every year. The reason for this is that neither X-ray, nor neutron diffraction data…
The crystal structure of the new superconductor UTe2 has been investigated for the first time at low temperature (LT) of 2.7 K, just closely above the superconducting transition temperature of about 1.7 K by single crystal neutron…
We study both the spin-average and spin-dependent structure functions of the lithium isotopes, $^{6-11}$Li, which could be measured at RIKEN and other nuclear facilities in the future. It is found that the light-cone momentum distribution…
Using variable temperature scanning tunneling microscopy and dI/dz barrier height spectroscopy, the structure of water on h-BN/Rh(111) nanomesh has been investigated. Below its desorption temperature, two distinct phases of water…
Intermolecular correlations in liquid acetonitrile (CH3CN) have been revisited by calculating orientational correlation functions. In the present approach, hydrogen atoms are included, so that a concept applicable for molecules of (nearly)…
The crystal structure and oxygen stoichiometry in two-layer Na0.74CoO2 and Na0.38CoO2 at room temperature are analyzed by powder neutron diffraction. Two sets of diffraction data for each sample, taken at different incident neutron…
We propose a new substitutional impurity complex in diamond composed of a lithium atom that is tetrahedrally coordinated by four nitrogen atoms (LiN_4). Density functional calculations are consistent with the hydrogenic impurity model, both…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
We report a tentative detection with the IRAM 30m telescope of the LiH molecule in absorption in front of the lensed quasar B0218+357. We have searched for the J = 0 -- 1 rotational line of lithium hydride at 444 GHz (redshifted to 263…
We applied synchrotron single-crystal X-ray diffraction in a diamond anvil cell at 48-51 GPa and first-principles theoretical calculations to study the crystal structure of solid atomic iodine at high pressure. We report the synthesis of…