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The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the…
The effect of the curvature of bilayer graphene on the interlayer diffusion of Li atoms is investigated using molecular dynamics simulations. A spectacular enhancement of the diffusion constant parallel to the folding axis is found. The…
We present a detailed molecular-dynamics study of the diffusion and coalescence of large (249-atom) gold clusters on graphite surfaces. The diffusivity of monoclusters is found to be comparable to that for single adatoms. Likewise, and even…
We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of…
The formation of atomic nanoclusters on suspended graphene sheets have been investigated by employing a Molecular dynamics simulation at finite temperature. Our systematic study is based on temperature dependent Molecular dynamics…
The electronic properties of twisted bilayer graphene on SiC substrate were studied via combination of transport measurements and scanning tunneling microscopy. We report the observation of enhanced intervalley scattering from one Dirac…
Formation of clusters of interlayer interstitial carbon atoms in graphite is studied by means of molecular dynamics simulation. It is shown that the deformation potential is attractive for interstitials located in one interlayer region and…
The interaction of metals with carbon materials, specifically with graphene, is of importance for various technological applications. In particular, intercalation of alkali metals is believed to provide a means for tuning the electronic…
We have explored the electronic properties of stacked graphene flakes with the help of the quantum chemistry methods. We found that the behavior of a bilayer system is governed by the strength of the repulsive interactions that arise…
We have performed an \it {ab initio} investigation of transition metals (TMs = Mo, Ru, Co, and Pt) embedded in twisted bilayer graphene (tBG) layers. Our total energy results reveal that, triggered by the misalignment between the graphene…
Low energy alkali ion scattering is used to investigate the deposition of Au onto a single layer of graphene grown onto Ni(111) by chemical vapor deposition. The yield of 3.0 keV Na$^+$ singly scattered from Au as a function of coverage…
Graphene, as an atomic-thick ultrasoft membrane, almost has no resistance against out-of-plane deformations and, therefore, it is always wrinkled to a certain degree. Recently, corrugated structures and their effects on the electronic…
Properties of many layered materials, including copper- and iron-based superconductors, topological insulators, graphite and epitaxial graphene can be manipulated by inclusion of different atomic and molecular species between the layers via…
The influence of graphene on the assembly of intercalated material is studied using low-temperature scanning tunneling microscopy. Intercalation of Pt under monolayer graphene on Pt(111) induces a substrate reconstruction that is…
The ongoing efforts to optimize Li-ion batteries led to the interest in intercalation of nanoscale layered compounds, including bilayer graphene. Its lithium intercalation has been demonstrated recently but the mechanisms underpinning the…
With the help of the quantum chemistry methods we have investigated the nature of interlayer interactions between graphene fragments in different stacking arrangements (AA and AB). We found that the AB stacking pattern as the ground state…
The creation of multilayer graphene (Gr), while preserving the brilliant properties of monolayer Gr derived from its unique band structure, can expand the application field of Gr to the macroscale. However, the energy-favorable AB stacking…
The screening properties and collective excitations (plasmons) in AA-stacked bilayer graphene are studied within the random phase approximation (RPA). Whereas long lived plasmons in single layer graphene and in AB-stacked bilayer graphene…
Crystallographic defects play a key role in determining the properties of crystalline materials. The new class of two-dimensional materials, foremost graphene, have enabled atomically resolved studies of defects, such as vacancies, grain…
Control of nucleation sites is an important goal in materials growth: nuclei in regular arrays may show emergent photonic or electronic behavior, and once the nuclei coalesce into thin films, the nucleation density influences parameters…