Related papers: Absence of stable atomic structure in fluorinated …
Heterostructures prepared from graphene and fluorographene (FG) using the technology of 2D printing on solid and flexible substrates were fabricated and studied. Excellent stability of printed graphene layers and, to a lesser degree,…
We study the effect of atomic relaxation on the structure of moir\'e patterns in twisted graphene on graphite and double layer graphene by large scale atomistic simulations. The reconstructed structure can be described as a superlattice of…
Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…
Graphene adsorption on Au(111) surface was explored to identify their common surface structures by means of van der Waals corrected density functional theory calculations. The alignment of graphene in the form of certain rotational angles…
The adsorption and diffusion of F2 molecules on pristine graphene have been studied using first-principles calculations. For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a…
Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene…
The relaxation time of several second generation molecular motors is analysed by calculating the minimum energy path between the metastable and stable states and evaluating the transition rate within harmonic transition state theory based…
Ferroelectricity (Valasek, J. Phys. Rev. 1921, 17, 475) - a spontaneous formation of electric polarisation - is a solid state phenomenon, usually, associated with ionic compounds or complex materials. Here we show that, atypically for…
The low-energy bands of twisted bilayer graphene form Dirac cones with approximate electron-hole symmetry at small rotation angles. These crossings are protected by the emergent symmetries of moir\'e patterns, conferring a topological…
We show that the low-energy electronic structure of graphene under a one-dimensional inhomogeneous magnetic field can be mapped into that of graphene under an electric field or vice versa. As a direct application of this transformation, we…
Electronic and transport properties of Graphene, a one-atom thick crystalline material, are sensitive to the presence of atoms adsorbed on its surface. An ensemble of randomly positioned adatoms, each serving as a scattering center, leads…
One of the most desirable goals of graphene research is to produce ordered 2D chemical derivatives of suitable quality for monolayer device fabrication. Here we reveal, by focal series exit wave reconstruction, that C2F chair is a stable…
${\it Ab}$ ${\it initio}$ electronic structure calculations reveal that tetragonal distortion has a dramatic effect on the relative stability of the various magnetic structures (C-, A-, G-, A$'$-AFM, and FM) of FeRh giving rise to a wide…
We report on a strain-induced martensitic transformation, accompanied by a suppression of magnetic order in epitaxial films of chemically disordered FeRh. X-ray diffraction, transmission electron microscopy and electronic structure…
We previously show [JETP Letters, {\bf 114}, 763 (2021)] that a graphene sample placed on a ferromagnetic substrate demonstrates a cooperative magnetoelectronic instability. The instability induces a gap in the electronic spectrum and a…
The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermo-mechanically more stable than graphene but at T$_m\approx$2800 K FFG…
Lateral superlattices have attracted major interest as this may allow one to modify spectra of two dimensional electron systems and, ultimately, create materials with tailored electronic properties. Previously, it proved difficult to…
Inducing a robust long-range magnetic order in diamagnetic graphene remains a challenge. While nitrogen-doped graphene is reported to be a promising candidate, the corresponding exchange mechanism endures unclear and is essential to tune…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
This work is focused in the stability and magnetic properties of complex graphene multivacancy systems, studied by Density Functional Theory calculations. The removal of a sequence of carbon atoms -i.e. the complementary figure- leads to…