相关论文: First principle study of hydrogen behavior in hexa…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…
Interfaces between materials with different electronic ground states have become powerful platforms for creating and controlling novel quantum states of matter, in which inversion symmetry breaking and other effects at the interface may…
We studied the hydrogen atom as a system of two quantum particles in different confinement conditions; a spherical-impenetrable-wall cavity and a fullerene molecule cage. The motion is referred to the center of spherical cavities, and the…
Hydrogen-bond forms a pair of asymmetric, coupled, H-bridged oscillators with ultra-short-range interactions and memory. hydrogen bond cooperative relaxation and the associated binding electron entrapment and nonbonding electron…
We have studied the microscopic dynamics of hydrogen adsorbed to bundles of single walled carbon nanotubes using inelastic neutron scattering. Evidence is obtained for much higher storage capacities in chemically treated compared to as…
We study rotational motion of an interacting atomic Bose-Einstein condensate confined in a quadratic-plus-quartic potential. We calculate the lowest energy surface mode frequency and show that a symmetric trapped (harmonic and quartic)…
We propose a multi-layer graphene-based device in which storage and release of atomic hydrogen is obtained by exploiting and controlling the corrugation of the layers. The proposal is based on density-functional simulations of hydrogen…
In this work, we consider the hydrogen atom confined inside a penetrable spherical potential. The confining potential is described by an inverted-Gaussian function of depth $\omega_0$, width $\sigma$ and centered at $r_c$. In particular,…
The chemisorption of atomic hydrogen on the single-walled armchair carbon nanotube is studied with ab initio calculations. A single H atom is found to be chemisorbed on both the inside and outside wall of the nanotube. The binding energy of…
Calculations are carried out for the energy accommodation coefficient at a gas-surface interface using a recently developed classical mechanical theory of atom-surface collisions that includes both direct scattering and trapping-desorption…
Numerical experiments have been performed to investigate the thermal behavior of a cooled down white dwarf of initial mass $M_{\rm WD} = 0.516 M_{\sun}$ which accretes hydrogen-rich matter with Z = 0.02 at the rate $\dot{M}=10^{-8}$ \msun…
We study the quantum dynamics of interstitials and vacancies in a two-dimensional Wigner crystal (WC) using a semi-classical instanton method that is asymptotically exact at low density, i.e., in the $r_s\to \infty$ limit. The dynamics of…
Fluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined water experimentally at the length scale of…
We have performed time-dependent density functional theory simulations for the neutralization process of a hydrogen ion injected at 100eV onto the (110) surface of tungsten material. We have also proposed a method for evaluating the…
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…
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…
Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of hydrogen at these defects can lead to the degradation of the materials properties. An important aspect in…
Using gamma radiation and volumetric analysis of desorbed gas, hydrogen gas bonding sites have been created and detected in select materials. Desorption of hydrogen was followed over a benign temperature-pressure range. The extent of active…
We investigate the interaction of ultracold antihydrogen with a conducting surface. Our discussion focuses on the physical regime where the phenomenon of quantum reflection manifests. We calculate the reflection probability as function of…
We report results of a theoretical study on an adsorbate induced surface reconstruction. Hydrogen adsorption on a W(100) surface causes a switching transition in the symmetry of the displacements of the W atoms within the ordered c(2x2)…