Related papers: The classical molecular dynamics simulation of gra…
Predictive computational modeling of polymer materials is necessary for the efficient design of composite materials and the corresponding processing methods. Molecular dynamics (MD) modeling is especially important for establishing accurate…
We have performed low temperature scanning tunnelling spectroscopy (STS) measurements on graphene epitaxially grown on Ru(0001). An inelastic feature, related to the excitation of a vibrational breathing mode of the graphene lattice, was…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
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…
In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. However, existing models typically sacrifice either accuracy…
We have used scanning tunneling microscopy to study the structure of graphene islands on Au(111) grown by deposition of elemental carbon at 950{\deg}C. Consistent with low-energy electron microscopic observations, we find that the graphene…
The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect…
Graphene is a sturdy and chemically inert material exhibiting an exposed two-dimensional electron gas of high mobility. These combined properties enable the design of graphene composites either based on covalent or non- covalent coupling of…
Understanding the role of microscopic attributes in nanocomposites allows for a controlled and, therefore, acceleration in experimental system designs. In this work, we extracted the relevant parameters controlling the graphene oxide…
Realisation of practical spintronic devices relies on the ability to create and detect pure spin currents. In graphene-based spin valves this is usually achieved by injection of spin-polarized electrons from ferromagnetic contacts via a…
A new large-area wet transfer method to transfer graphene directly onto UHMWPE membranes without organic-coating, thermal treatment or other mediated substrate was developed. This method completely avoids the problems of PMMA-residue and…
The study is devoted to development and optimization of a metasurface-based sensor with graphene constituents for potential biosensing applications. A unit cell of the proposed metasurface consists of a thin flexible dielectric substrate…
A new hyperelastic material model is proposed for graphene-based structures, such as graphene, carbon nanotubes (CNTs) and carbon nanocones (CNC). The proposed model is based on a set of invariants obtained from the right surface…
We calculate the interaction energy and force between atoms and molecules and single-walled carbon nanotubes described by the Dirac model of graphene. For this purpose the Lifshitz-type formulas adapted for the case of cylindrical geometry…
First-principles calculations can accurately describe electron-phonon (e-ph) interactions and electronic transport in a wide range of materials, but are currently limited to unit cells with up to $\sim$100 atoms due to computational cost.…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
The development of machine learning interatomic potentials has immensely contributed to the accuracy of simulations of molecules and crystals. However, creating interatomic potentials for magnetic systems that account for both magnetic…
We present a structural analysis of the graphene/Ru(0001) system obtained by surface x-ray diffraction. The data were fit using Fourier-series expanded displacement fields from an ideal bulk structure, plus the application of symmetry…
Ever since the initial experimental observation of correlated insulators and superconductivity in the flat Dirac bands of magic angle twisted bilayer graphene, a search for the microscopic description that explains its strong electronic…
The remarkable electronic properties of graphene have fueled the vision of a graphene-based platform for lighter, faster and smarter electronics and computing applications. One of the challenges is to devise ways to tailor its electronic…