相关论文: Real-time evolution of the buckled Stone-Wales def…
The interaction of Stone-Wales topological defects in graphene has been studied through computer simulation. This simulation has revealed configurations of two defects with energies below the energy of a monolayer with two spaced defects.…
Observations of topological defects associated with Stone-Wales-type transformations (i.e., bond rotations) in high resolution transmission electron microscopy (HRTEM) images of carbon nanostructures are at odds with the equilibrium…
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…
During the synthesis of ultra-thin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological defects in the graphene-like structures results in dramatical…
A two-dimensional carbon allotrope, Stone-Wales graphene, is identified in stochastic group and graph constrained searches and systematically investigated by first-principles calculations. Stone-Wales graphene consists of well-arranged…
We characterise the dynamics of electrons in twisted bilayer graphene by analysing the time-evolution of electron waves in the atomic lattice. We perform simulations based on a kernel polynomial technique using Chebyshev polynomial; this…
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…
A model is proposed to study the electronic structure of slightly curved graphene sheets with an arbitrary number of pentagon-heptagon pairs and Stone-Wales defects based on a cosmological analogy. The disorder induced by curvature produces…
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…
We have used ab initio density functional theory, incorporating van der Waals corrections, to study twisted bilayer graphene (TBLG) where Stone-Wales defects or monovacancies are introduced in one of the layers. We compare these results to…
Recent mean-field calculations suggest that the superconducting state of twisted bilayer graphene exhibits either a nematic order or a spontaneous breakdown of the time-reversal symmetry. The two-dimensional character of the material and…
We study the stability and evolution of various elastic defects in a flat graphene sheet and the electronic properties of the most stable configurations. Two types of dislocations are found to be stable: "glide" dislocations consisting of…
Graphene's intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulation of pristine graphene and the controlled production of…
Stone-Wales (SW) defects, analogous to dislocations in crystals, play an important role in mechanical behavior of $sp^2$-bonded carbon based materials. Here, we show using first-principles calculations that a marked anisotropy in the…
Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important…
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…
In this work, we report for the first time the crucial role of topological anomalies like Stone-Wales (SW) type bond rotations in tuning the optical properties of graphene quantum dots (GQDs). By means of first-principles calculations, we…
The high temperature behaviour of graphene is studied by atomistic simulations based on an accurate interatomic potential for carbon. We find that clustering of Stone-Wales defects and formation of octagons are the first steps in the…
A formalism is proposed to study the electronic and transport properties of graphene sheets with corrugations as the one recently synthesized. The formalism is based on coupling the Dirac equation that models the low energy electronic…
Understanding the reactivity of carbon surfaces is crucial for the development of advanced functional materials. In this study, we systematically investigate the reactivity of graphene surfaces with the Stone-Wales (SW) defect using Density…