Related papers: 3He adsorbed on molecular hydrogen surfaces
We revisit the problem of adsorption of a single He-4 layer on graphene, focusing on the commensurate C1/3 crystalline phase, specifically on whether it may possess a nonzero superfluid response, and on the existence of superfluid phases,…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…
We have constructed three-dimensional models for the equilibrium abundance of molecular hydrogen within diffuse interstellar clouds of arbitrary geometry that are illuminated by ultraviolet radiation. The position-dependent photo-…
Methane clathrate hydrates, particularly those with an sI structure, are significant due to their potential as energy resources and their impact on gas pipelines. In this study, a two-dimensional (2D) lattice-gas model is employed to…
First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…
We report our results on the adsorption of noble gases such as argon, krypton and xenon on a graphene sheet, using Grand Canonical Monte Carlo (GCMC) simulations. We calculated the two-dimensional gas-liquid critical temperature for each…
Diffusion Monte Carlo (DMC) calculations were performed for an accurate description of the nature of the O$_2$ adsorption on a single layer graphene. We investigated the stable orientation of O$_2$ at a specific adsorption site as well as…
We use the diffusion quantum Monte Carlo to revisit the enthalpy-pressure phase diagram of the various products from the different proposed decompositions of H$_2$S at pressures above 150~GPa. Our results entails a revision of the…
We investigate by Monte Carlo simulations the structure, energetics and superfluid properties of thin helium-four films (up to four layers) on a glass substrate, at low temperature. The first adsorbed layer is found to be solid and "inert",…
The process of hydrogen desorption from graphane (graphene sheet saturated by hydrogen adsorbed from both sides) has been studied using the method of molecular dynamics. The temperature dependences of the time of desorption onset for…
A sensitive laser spectroscopic method has been applied to the quantitative determination of the isotope ratio of helium at the level of 3He/4He = 10^-7 - 10^-5. The resonant absorption of 1083 nm laser light by the metastable 3He atoms in…
Results of experiments with liquid 3He immersed in a new type of aerogel are described. This aerogel consists of Al2O3 strands which are nearly parallel to each other, so we call it as a "nematically ordered" aerogel. At all used pressures…
The influence of attractive boron impurities, embedded on a graphene sheet, on the phase diagrams of $^4$He and H$_2$ adsorbed on top was studied using the diffusion Monte Carlo method. The doping of graphene was made by distributing the…
We report preliminary heat capacity and vapor pressure measurements of the first and second layers of 4He adsorbed on ZYX graphite. ZYX is known to have much better crystallinity than Grafoil, the most commonly-used exfoliated graphite…
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
The compressibility of solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in both canonical (NVT) and isothermal-isobaric (NPT) ensembles at temperatures between…
Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…