相关论文: Attraction between topological defects in graphene

Well-known effect of mechanical stiffness degradation under the influence of point defects in macroscopic solids can be controversially reversed in the case of low-dimensional materials. Using atomistic simulation, we showed here that a…

Using molecular dynamic simulations we study a system of particles interacting through a continuous core-softened potentials consisting of a hard core, a shoulder at closest distances and an attractive well at further distance. We obtain…

The interaction of two resonant impurities in graphene has been predicted to have a long-range character with weaker repulsion when the two adatoms reside on the same sublattice and stronger attraction when they are on different…

We propose here a first-principles, parameter free, real space method for the study of disordered extended defects in solids. We shall illustrate the power of the technique with an application to graphene sheets with randomly placed…

Graphene is a material with potential applications in electric, thermal, and mechanical fields, and has seen significant advancements in growth methods that facilitate large-scale production. However, defects during growth and transfer to…

Trapped substances between a 2D crystal, such as graphene, and an atomically flat substrate, for example, hexagonal boron nitride, give rise to the formation of bubbles. We show that the size, shape and internal pressure inside these…

We present a new semi-empirical potential for graphene, which includes also an out-of-plane energy term. This novel potential is developed from density functional theory (DFT) calculations for small numbers of atoms, and can be used for…

The supercell approach enables us to treat the electronic structure of defective crystals, but the calculated energy bands are too complicated to understand or to compare with angle-resolved photoemission spectra because of inevitable zone…

The creation of van der Waals heterostructures based on a graphene monolayer and other two-dimensional crystals has attracted great interest because atomic registry of the two-dimensional crystals can modify the electronic spectra and…

A broad variety of defects has been observed in two-dimensional materials. Many of these defects can be created by top-down methods such as electron irradiation or chemical etching, while a few of them are created along bottom-up processes,…

Atomic modulations of two-dimensional materials using scanning tunneling microscope (STM) tip-induced forces modifies their mechanical and electrical properties. In situ topographic and spectroscopic probing through electrical tunneling has…

We have explored the electronic properties of stacked graphene flakes with the help of the quantum chemistry methods. We found that the behavior of a bilayer system is governed by the strength of the repulsive interactions that arise…

We propose an extensive report on the simulation of electronic transport in 2D graphene in presence of structural defects. Amongst the large variety of such defects in sp$^2$ carbon-based materials, we focus on the Stone-Wales defect and on…

Van der Waals (vdW) heterostructures ---formed by stacking or growing two-dimensional (2D) crystals on top of each other--- have emerged as a new promising route to tailor and engineer the properties of 2D materials. Twisted bilayer…

Topological defects (e.g. pentagons, heptagons and pentagon-heptagon pairs) have been widely observed in large scale graphene and have been recognized to play important roles in tailoring the mechanical and physical properties of…

Various types of topological defects in graphene are considered in the framework of the continuum model for long-wavelength electronic excitations, which is based on the Dirac--Weyl equation. The condition for the electronic wave function…

We analyze a new fundamental building block for monolithic nanoengineering on graphene: the Inverse-Stone-Thrower-Wales (ISTW) defect. The ISTW is formed from a pair of joined pentagonal carbon rings placed between a pair of heptagonal…

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…

Graphene, dubbed as a two-dimensional material represents the topological concept of "surface" embedded in a three-dimensional space. This regard enables to employ existing theories/tools in topology to understand different…

We study the properties of localized vibrational modes associated with structural defects in a sheet of graphene. For the example of the Stone-Wales defects, one- and two-atom vacancies, many-atom linear vacancies, and adatoms in a…