Related papers: Molecular Dynamics Simulation of Plasma Surface In…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
Using a diffusion Monte Carlo (DMC) technique, we calculated the phase diagram of 3He adsorbed on a first solid layer of a molecular hydrogen isotope (H2,HD and D2) on top of graphite. The results are qualitatively similar in all cases: a…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
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…
The formation of H2 in the interstellar medium proceeds on the surfaces of silicate or carbonaceous particles. To get a deeper insight of its formation on the latter substrate, this letter focuses on H2 desorption from graphite (0001) in…
We devise a theory of adsorption of low-energy atoms on suspended graphene membranes maintained at 10 K based on a model of atom-acoustic phonon interactions. Our primary technique includes a non-perturbative method which treats the…
This work describes the development of a third-generation charge optimized many-body (COMB3) potential for Al-C and its application to the investigation of aluminum/graphene nanostructures. In particular, the new COMB3 potential was used to…
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…
Cold atoms in an optical lattice with brick-wall geometry have been used to mimic graphene, a two-dimensional material with characteristic Dirac excitations. Here we propose to bring such artificial graphene into the proximity of a second…
We demonstrate that the electronic, thermal, and optical properties of a graphene bilayer with boron and nitrogen dopant atoms can be controlled by the interlayer distance between the layers in which the interaction energy and the van der…
Graphene, a two-dimensional monolayer of sp2-bonded carbon atoms in a honeycomb lattice, possesses exceptional electronic, mechanical, and quantum properties, making it highly attractive for energy storage, spintronics, and…
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…
We report the chemical reaction of single-layer graphene with hydrogen atoms, generated in situ by electron-induced dissociation of hydrogen silsesquioxane (HSQ). Hydrogenation, forming sp3 C-H functionality on the basal plane of graphene,…
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…
Although common in nature, the self-assembly of small molecules at sold-liquid interfaces is difficult to control in artificial systems. The high mobility of dissolved small molecules limits their residence at the interface, typically…
The interaction between electrons and plasmons in trilayer graphene is investigated within the Overhauser approach resulting in the 'plasmaron' quasi-particle. This interaction is cast into a field theoretical problem, nd its effect on the…
We study the atomic structure of twisted bilayer graphene, with very small mismatch angles ($\theta \sim 0.28^0$), a topic of intense recent interest. We use simulations, in which we combine a recently presented semi-empirical potential for…
Graphite, as a well-known carbon-based solid, is a paradigmatic example of the so-called van der Waals layered materials, which display a large anisotropy in their physical properties. Here we study quantum effects in structural and elastic…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…