Related papers: Stone-Wales--type transformations in carbon nanost…
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…
Topological defects, such as Stone-Wales defects and grain boundaries, are common in 2D materials. In this study, we investigate the intricate interplay of topological defects and carbon contamination in hexagonal boron nitride revealing an…
Topological Stone-Wales defect in carbon nanotubes plays a central role in plastic deformation, chemical functionalization, and superstructure formation. Here, we systematically investigate the formation kinetics of such defects within…
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…
It has been shown that the two different orientations of Stone-Wales (SW) defects, i.e. longitudinal and circumferential SW defects, on carbon nanotubes (CNTs) result in two different electronic structures. Based on density functional…
Present study explores the observation of topological non-hexagonal rings (NHR) and Stone Wale (SW) defects by Raman experiments in both single (SLG) and multi-layer graphene (MLG) after they are irradiated with 100- 300 eV Ar ions.…
Dynamics of the buckled Stone-Wales defect in graphene is studied by means of computer simulation. Thermally activated switching between two degenerate sine-wave-like configurations of the defect is traced in real time. Transition…
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.…
Irradiation with high-energy ions has been widely suggested as a tool to engineer properties of graphene. Experiments show that it indeed has a strong effect on its transport, magnetic and mechanical characteristics. However, to use ion…
Healing of a hole in a carbon nanotube under electron irradiation in HRTEM at room temperature is demonstrated using molecular dynamics simulations with the CompuTEM algorithm. Formation of an amorphous patch is observed in all simulation…
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…
Stone-Wales transformation is a key mechanism responsible for growth, transformation, and fusion in fullerene, carbon nanotube and other carbon nanostructures. These topological defects also substantially alter the physical and chemical…
The problem of phonon scattering by strain fields caused by Stone-Wales (SW) defects in graphene is studied in the framework of the deformation potential approach. An explicit form of the phonon mean free path due to phonon-SW scattering is…
Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic…
The mechanisms of formation of a metastable defect isomer of fullerene C60 due to the Stone-Wales transformation are theoretically studied. It is demonstrated that the paths of the "dynamic" Stone-Wales transformation at a high sufficient…
Topological defects in ultrathin layers are often formed during synthesis and processing, thereby, strongly influencing their electronic properties . In this paper, we investigate the role of Stone-Wales (SW) defects in modifying the…
The recent progress in high-resolution transmission electron microscopy (HRTEM) has given rise to the possibility of in situ observations of nanostructure transformations and chemical reactions induced by electron irradiation. In this…
Many quantum emitters have been measured close or near the grain boundaries of the two-dimensional hexagonal boron nitride where various Stone-Wales defects appear. We show by means of first principles density functional theory calculations…
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…
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…