Related papers: First principles study of the graphene/Ru(0001) in…
Large-area bilayer graphene (BG) is grown epitaxially on Ru(0001) surface and characterized by low temperature scanning tunneling microscopy. The lattice of the bottom layer of BG is stretched by 1.2%, while strain is absent from the top…
In this paper, we present a theoretical and computational investigations of the atomic scale structure of the heterointerface formed between the (001) surface of $L1_0$-ordered iron palladium (FePd) alloy and graphene (Gr), namely,…
It has been shown that the first C layer on the SiC(0001)(2{\times}2)C surface already exhibits graphene-like electronic structure, with linear pi bands near the Dirac point. Indeed, the (2{\times}2)C reconstruction, with a Si adatom and C…
Graphene films prepared by heating the SiC(000-1) surface (the C-face of the {0001} surfaces) in a Si-rich environment are studied using low-energy electron diffraction (LEED) and low-energy electron microscopy (LEEM). Upon graphitization,…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
We studied the growth of an epitaxial graphene monolayer on Ru(0001). The graphene monolayer covers uniformly the Ru substrate over lateral distances larger than several microns reproducing the structural defects of the Ru substrate. The…
We present a comprehensive first-principles Density Functional Theory (DFT) analyses of the interfacial strength and bonding mechanisms between crystalline and amorphous selenium(Se) with graphene(Gr), a promising duo for energy storage…
The morphology of graphene formed on the (000-1) surface (the C-face) and the (0001) surface (the Si-face) of SiC, by annealing in ultra-high vacuum or in an argon environment, is studied by atomic force microscopy and low-energy electron…
The structure of the SiC(000-1) surface, the C-face of the {0001} SiC surfaces, is studied as a function of temperature and of pressure in a gaseous environment of disilane (Si2H6). Various surface reconstructions are observed, both with…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
The accurate molecular dynamics simulation of weakly bound adhesive complexes, such as supported graphene, is challenging due to the lack of an adequate interface potential. Instead of the widely used Lennard-Jones potential for weak and…
We present a structural analysis of the graphene-4HSiC(0001) interface using surface x-ray reflectivity. We find that the interface is composed of an extended reconstruction of two SiC bilayers. The interface directly below the first…
The mechanical integrity of composite materials depends primarily on the interface strength and the defect density of the reinforcement which is the provider of enhanced strength and stiffness. In the case of graphene/ polymer…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
The mechanical properties of heterophase interfaces are critically important for the behaviour of graphene-reinforced composites. In this work, the structure, adhesion, cleavage and sliding of heterophase interfaces, formed between a…
Using atomistic simulations we investigate the morphological properties of graphene deposited on top of a nanostructured substrate. Sinusoidally corrugated surfaces, steps, elongated trenches, one dimensional and cubic barriers, spherical…
Graphene quality indicators obtained by Raman spectroscopy have been correlated to the structural changes of the graphene/Germanium interface as a function of in-vacuum thermal annealing. Specifically, it is found that graphene becomes…
Epitaxial graphene, grown on SiC(0001) surface, has been widely studied both experimentally and theoretically. It was found that first epitaxial graphene layer in such structures is a buffer layer i.e. there are no characteristic Dirac…
We report here on a method to fabricate and characterize highly perfect, periodically rippled graphene monolayers and islands, epitaxially grown on single crystal metallic substrates under controlled UHV conditions. The periodicity of the…
Low-energy electron microscopy (LEEM) reveals a new mode of graphene growth on Ru(0001) in which Ru atoms are etched from a step edge and injected under a growing graphene sheet. Based on density functional calculations, we propose a model…