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Within the framework of a model representing the potential of a graphene sheet U(z) as an electro-neutral layer formed by smeared carbon atoms, the effect of this potential on spectral characteristics of atoms adsorbed on a graphene sheet…
Metal atoms adsorbed on few layer graphenes condense to form nanometer-size droplets whose growth is size limited by a competition between the surface tension and repulsive electrostatic interactions from charge transfer between the metal…
Transition-metal (TM) atom-functionalized nanomaterials are promising candidates for hydrogen storage due to their ability to adsorb multiple hydrogen molecules through Kubas interactions. However, achieving efficient hydrogen desorption at…
The physical mechanisms for damage formation in graphite films induced by femtosecond laser pulses are analyzed using a microscopic electronic theory. We describe the nonequilibrium dynamics of electrons and lattice by performing molecular…
We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…
The understanding of the kinetic properties of hydrogen (isotopes) adatoms on graphene is important in many fields. The kinetic properties of hydrogen-isotope (H, D and T) monomers were simulated using a composite method consisting of…
The study of the interaction potential between static charges within Monte-Carlo simulation of graphene is carried out. The numerical simulations are performed in the effective lattice field theory with noncompact $3 + 1$-dimensional…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
We have studied the interaction of polyaromatic hydrocarbons (PAHs) with the basal plane of graphite using thermal desorption spectroscopy. Desorption kinetics of benzene, naphthalene, coronene and ovalene at sub-monolayer coverages yield…
Erosion of surface atoms of solid materials by ion bombardment (surface-sputtering) causes nano-ripples and quantum dots to self-organise on the surfaces. The self-organisation had been shown, in some sputtering experiments, to be…
The intercalation of an oxide barrier between graphene and its metallic substrate for chem- ical vapor deposition is a contamination-free alternative to the transfer of graphene to dielectric supports, usually needed for the realization of…
Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…
Monolayer and multilayer graphene are promising materials for applications such as electronic devices, sensors, energy generation and storage, and medicine. In order to perform large-scale atomistic simulations of the mechanical and thermal…
Molecular dynamics simulations are utilized to study the melting transition in pentane (C5H12) and heptane (C7H16), physisorbed onto the basal plane of graphite at near-monolayer coverages. Through use of the newest, optimized version of…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
We report fast atom diffraction through single-layer graphene using hydrogen atoms at kinetic energies from 150 to 1200 eV. High-resolution images reveal overlapping hexagonal patterns from coexisting monocrystalline domains. Time-of-flight…
In this work, we demonstrate a new system for the examination of gas interactions with surfaces via Atom Probe Tomography. This system provides the capability to examine the surface and subsurface interactions of gases with a wide range of…
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…
We experimentally investigated the properties of graphite layers produced by an easy and non-conventional method of repeatedly rubbing conventional random stacked graphite bulk against insulating and semiconductor substrates. The patterned…