Related papers: Quantum tunnelling driven H$_2$ formation on graph…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
The recombination of hydrogen in the interstellar medium, taking place on surfaces of microscopic dust grains, is an essential process in the evolution of chemical complexity in interstellar clouds. The H_2 formation process has been…
The short wavelength of graphene plasmons relative to the light wavelength makes them attractive for applications in optoelectronics and sensing. However, this property limits their coupling to external light and our ability to create and…
A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites between carbon nanotubes and graphene as well as considering…
Tunnelling of material particles through a classically impenetrable barrier constitutes one of the hallmark effects of quantum physics. When interactions between the particles compete with their mobility through a tunnel junction,…
Previous research based on electronic structure calculations and molecular dynamics (MD) simulations have demonstrated that graphdiyne (GDY) is a very suitable two-dimensional membrane for the separation of small molecules in a gas mixture…
We develop a theory of electron tunneling accompanied by carrier-carrier scattering in graphene - insulator - graphene heterostructures. Due to the dynamic screening of Coulomb interaction, the scattering-aided tunneling is resonantly…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented for the first time and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes…
Bosonic atoms deposited on atomically thin substrates represent a playground for exotic quantum many-body physics due to the highly-tunable, atomic-scale nature of the interaction potentials. The ability to engineer strong interparticle…
We show that thin dielectric films can be used to enhance the performance of passive atomic mirrors by enabling quantum reflection probabilities of over 90% for atoms incident at velocities ~1 mm/s, achieved in recent experiments. This…
While crystalline two-dimensional materials have become an experimental reality during the past few years, an amorphous 2-D material has not been reported before. Here, using electron irradiation we create an sp2-hybridized one-atom-thick…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
Molecular hydrogen in the bulk of graphite has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of H_2 molecules adsorbed between graphite layers were analyzed in the temperature range from 300 to…
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…
Many theoretical and laboratory studies predict H2 to be formed in highly excited ro-vibrational states. The consequent relaxation of excited levels via a cascade of infrared transitions might be observable in emission from suitable…
We study molecular hydrogen formation in and on solids. We construct a model with surface sites and bulk sites capable of describing (1) the motion and exchange of H and H_2 between surface and bulk, (2) the recombination of H and…
A formula suitable for a quantitative evaluation of the tunneling effect in a ferromagnetic particle is derived with the help of the instanton method. The tunneling between n-th degenerate states of neighboring wells is dominated by a…
The activation and dissociation of H2 molecules on Cu(001) surface is studied theoretically. The activation barrier for the dissociation of H2 on Cu(001) is determined by first-principles calculations to be ~ 0.59 eV in height. Electron…