Related papers: Incipient triple point for adsorbed xenon monolaye…
Molecular Dynamics simulations are reported for the structural and thermodynamic properties of submonolayer xenon adsorbed on the $(111)$ surface of platinum for temperatures up to the (apparently incipient) triple point and beyond. While…
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…
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,…
Adsorption of ortho-deuterium and para-hydrogen films on a graphite substrate, pre-plated with a single atomic layer of krypton, is studied theoretically by means of quantum Monte Carlo simulations at low temperature. Our model explicitly…
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 study the low temperature properties of a single layer of parahydrogen adsorbed on graphene, by means of Quantum Monte Carlo simulations. The computed phase diagram is very similar to that of helium on the same substrate, featuring…
Scanning tunneling microscopy (STM) at liquid helium temperature is used to image potassium adsorbed on graphite at low coverage (~0.02 monolayer). Single atoms appear as protrusions on STM topographs. A statistical analysis of the position…
Xenon is of high chemical-physical stability and health compatibility. The xenon triple point (Xe TP) is accounted for a promising candidate replacing the mercury triple point (Hg TP) from the set of the defining fixed points of the…
Adsorption of para-Hydrogen on the surface of graphite pre-plated with a single layer of atomic krypton is studied thoretically by means of Path Integral Ground State Monte Carlo simulations. We compute energetics and density profiles of…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
Using a path-integral Monte Carlo method for simulating superfluid quantum films, we investigate helium layers adsorbed on a substrate consisting of graphite plus two solid helium layers. Our results for the promotion densities and the…
Covalently linked acene dimers are of interest as candidates for intramolecular singlet fission. We report many-electron calculations of the energies and wavefunctions of the optical singlets, the lowest triplet exciton and the…
Computer simulations are employed to investigate the adsorption mechanisms of ethane on both homogeneous and inhomogeneous substrates. For homogeneous surfaces, the full range of surface phase transitions - from incomplete to complete…
The discovery of fullerenes has stimulated extensive exploration of the resulting behavior of adsorbed films. Our study addresses the planar substrates graphene-fluoride (GF) and graphane (GH) in comparison to graphene. We present initial…
The low temperature phase diagram of $^4$He adsorbed on a single graphene sheet is studied by computer simulation of a system comprising nearly thousand helium atoms. In the first layer, two commensurate solid phases are observed, with…
The adsorption of rare gases on metal surfaces serve as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites. Density-functional theory calculations using the…
We investigate the impact of intercalating a xenon layer between a thin condensed CD4 film of two monolayers (ML) and a platinum surface on the dissociative electron attachment (DEA). The observed desorption results are compared with…
The study of the adsorption phenomenon of helium began many decades ago with the discovery of graphite as a homogeneous substrate for investigation of physically adsorbed monolayer films. In particular, helium monoatomic layers on graphite…
Recently, it has been argued that a spherical-like spectrum emerges in the SU3-IBM, opening up new approaches to understand the {\gamma}-softness in realistic nuclei. In a previous paper, {\gamma}-softness with degeneracy of the ground and…
We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of…