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Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation. Two dimensional crystal lattices, of which graphene is the…
Van der Waals heterostructures are constructed by stacking different atomic layers and can inherit many novel electronic and optical properties from the constituting atomic layers. Mechanical stability is of key importance for the high…
Mechanical properties of graphene prepared by chemical vapor deposition (CVD) are not easily comparable to the properties of nearly perfect graphene prepared by mechanical cleavage. In this work, we attempt to investigate the mechanical…
Twisted graphene layers produce a moir\'e pattern (MP) structure with a predetermined wavelength for given twist angle. However, predicting the membrane corrugation amplitude for any angle other than pure AB-stacked or AA-stacked graphene…
We evaluate the optical reflectivity for a uniaxially strained graphene single layer between a SiO2 substrate and air. A tight binding model for the band dispersion of graphene is employed. As a function of the strain modulus and direction,…
We theoretically calculate the charge-supercurrent through a ballistic graphene junction where superconductivity is induced via the proximity-effect. Both monolayer and bilayer graphene are considered, including the possibility of strain in…
The ability to manufacture tailored graphene nanostructures is a key factor to fully exploit its enormous technological potential. We have investigated nanostructures created in graphene by swift heavy ion induced folding. For our…
We examine how the misorientation of a few stacked graphene layers affects the electronic structure of carbon nanosystems. We present {\it ab initio} calculations on bi- and trilayer systems to demonstrate that the massless Fermion behavior…
Motivated by the recent discoveries of superconductivity in bilayer and trilayer graphene, we theoretically investigate superconductivity and other interaction-driven phases in multilayer graphene stacks. To this end, we study the density…
Lithium intercalation into graphite is the foundation for the lithium-ion battery, and the thermodynamics of the lithiation of graphitic electrodes have been heavily investigated. Intercalated lithium in bulk graphite undergoes structural…
2D layered materials have recently attracted tremendous interest due to their fascinating properties and potential applications. The interlayer interactions are much weaker than the intralayer bonds, allowing the as-synthesized materials to…
Twisted graphene based moir\'e heterostructures host a flat band at the magic angles where the kinetic energy of the charge carriers is quenched and interaction effects dominate. This results in emergent phases such as superconductors and…
Graphene, defined as a single atomic plane of graphite, is a semimetal with small overlap between the valence and the conduction bands. The stacking of graphene up to several atomic layers can produce diverse physical properties, depending…
Computer experiments concerning interactions between a graphite surface and the rigid pyramidal nanoasperity of a friction force microscope tip when it is brought close to and retracted from the graphitic sample are presented. Covalent…
Among many remarkable qualities of graphene, its electronic properties attract particular interest due to a massless chiral character of charge carriers, which leads to such unusual phenomena as metallic conductivity in the limit of no…
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 presence of twist angles between layers of two-dimensional materials has a profound impact on their physical properties. Turbostratic multilayer graphene is a system containing a distribution of rotational stacking faults, and these…
In order to predict InterGranular Stress Corrosion Cracking (IGSCC) of post-irradiated austenitic stainless steel in Light Water Reactor (LWR) environment, reliable predictions of intergranular stresses are required. Finite elements…
Few-layer graphene (FLG) has been predicted to exist in various crystallographic stacking sequences, which can strongly influence the electronic properties of FLG. We demonstrate an accurate and efficient method to characterize stacking…
G. Cocco, E. Cadelano, and L. Colombo [Phys. Rev. B 81, 241412(R) (2010)] have suggested that combinations of shear and uniaxial strain can be used to open a band gap in graphene at much lower levels of strain than with the application of…