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Understanding the interactions of ambient molecules with graphene and adjacent dielectrics is of fundamental importance for a range of graphene-based devices, particularly sensors, where such interactions could influence the operation of…
Because of the dominant role of the surface of molecules and their individuality, molecules behave dis-tinctively in a confined space, which has far-reaching implications in many physical, chemical and bio-logical systems. Here, we…
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…
Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete…
Graphene-water interaction has been under scrutiny ever since graphene discovery and realization of its exceptional properties. Several computational and experimental reports exist that have tried to look into the interactions involved,…
Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident…
The lubricating ability of graphite largely depends on the environmental humidity, essentially the amount of water in between its layers. In general, intercalated molecules in layered materials modify their extraordinary properties by…
The penetration of atomic hydrogen through defect-free graphene was generally predicted to have a barrier of at least several eV, which is much higher than the 1 eV barrier measured for hydrogen-gas permeation through pristine graphene…
Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by…
In Molecular Dynamics (MD) simulations, interactions between water molecules and graphitic surfaces are often modeled as a simple Lennard-Jones potential between oxygen and carbon atoms. A possible method for tuning this parameter consists…
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…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
We present a theoretical study of the dynamics of H atoms adsorbed on graphene bilayers with Bernal stacking. First, through extensive density functional theory calculations, including van der Waals interactions, we obtain the activation…
Diffraction of atoms from surfaces provides detailed insights into structures, interactions, and dynamical processes. However, currently the method is limited to measurements in reflection - diffraction through materials has only been…
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…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
We investigate atomic scale friction between clean graphite surfaces by using molecular dynamics. The simulation reproduces atomic scale stick-slip motion and low frictional coefficient, both of which are observed in experiments using…
Detailed semi-empirical interaction potential calculations are performed to determine the potential energy surface experienced by the molecules CO, HCN, H2O and H2CO, when adsorbed on the basal plane (0001) of graphite at low temperature.…
We propose a hydrodynamic model describing steady-state and dynamic electron and hole transport properties of graphene structures which accounts for the features of the electron and hole spectra. It is intended for electron-hole plasma in…
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…