Related papers: Graphene edge structures: Folding, scrolling, tubi…
Edge effects play an important role for many properties of graphene. While most works have focused on the effects from isolated free edges, we present a novel knotting phenomenon induced by the interactions between a pair of free edges in…
Graphene, a single atomic layer of graphitic carbon, has attracted intense attention due to its extraordinary properties that make it a suitable material for a wide range of technological applications. Large-area graphene films, which are…
Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that…
The method of molecular dynamics and molecular mechanics has been used to numerically simulate the formation of wrinkle systems during compression of a graphene sheet lying on a flat solid substrate. It is shown that under uniaxial…
Direct, tunable coupling between individually assembled graphene layers is a next step towards designer two-dimensional (2D) crystal systems, with relevance for fundamental studies and technological applications. Here we describe the…
The discovery of correlated phases in twisted moir\'e superlattices accelerated the search for low-dimensional materials with exotic properties. A promising approach uses engineered substrates to strain the material. However, designing…
We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to graphite. The properties we have focused on are the elastic…
Ever since the discovery of graphene and subsequent explosion of interest in single atom thick materials, studying their mechanical properties has been an active area of research. New length scales often necessitate a rethinking of physical…
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the…
Strain has been extensively employed to tailor graphene's properties and has emerged as a powerful tool for engineering gauge fields and exploring fundamental phenomena in artificial platforms like photonic graphene. Here we discover that,…
We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…
The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…
We analyze the effect of twists on the electronic structure of configurations of infinite stacks of graphene layers. We focus on three different cases: an infinite stack where each layer is rotated with respect to the previous one by a…
Graphene is a truly two-dimensional atomic crystal with exceptional electronic and mechanical properties. Whereas conventional bulk and thin-film materials have been studied extensively, the key mechanical properties of graphene, such as…
We study topological effects in an one-dimensional plasmonic crystal formed by the screened plasmons emerging in a periodically modulated graphene sheet, placed on top of a metallic substrate. To this end, we develop the theory of…
Wrinkling is a ubiquitous phenomenon in two-dimensional membranes. In particular, in the large-scale growth of graphene on metallic substrates, high densities of wrinkles are commonly observed. Despite their prevalence and potential impact…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
Understanding the adhesion between graphene and other materials is crucial for achieving more reliable graphene-based applications in electronic devices and nanocomposites. The ultra-thin profile of graphene, however, poses significant…
Graphene-based nanofolds (GNFs) are edge-connected 2D stacked monolayers originated from single-layer graphene. Graphene-based nanoscrolls (GNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…