Real-time reconstruction of a divacancy in graphene under electron irradiation (EI) is investigated by nonequilibrium molecular dynamic simulation (NEMD). The formation of the amorphous structure is found to be driven by the generalized Stone-Wales transformations (GSWTs), i.e. C-C bond rotations, around the defective area. The simulation reveals that each step of the reconstruction can be view...

We have developed a new theoretical formalism for phonon transport in nanostructures using the nonequilibrium phonon Green's function technique and have applied it to thermal conduction in defective carbon nanotubes. The universal quantization of low-temperature thermal conductance in carbon nanotubes can be observed even in the presence of local structural defects such as vacancies and Stone-W...

A large and growing number of theoretical papers report the possible role defects heteroatoms on chemical properties single-layer graphene. Indeed, they are expected to modify electronic structure graphene film, allow for chemisorption different species, enable more effective functionalisation. Therefore, from studies, we get suggestion that single double vacancies, Stone–Wales suitable candida...

The purity of graphene samples is of crucial importance for their experimental and practical use. In this regard, the detection of the defects is of direct relevance. Here, we show that structural defects in graphene samples give rise to clear signals in the vibrational density of states (VDOS) at specific peaks at high and low frequencies. These can be used as an independent probe of the defec...

We investigate the combined influence of structural defects and uniaxial longitudinal strain on the electronic transport properties of armchair graphene nanoribbons using the numerical approach based on the semiempirical tight-binding model, the Landauer formalism, and the recursion method for Green functions. We calculate the conductance of graphene nanoribbons in the quantum coherent regime w...

Monolithic structures can be built into graphene by the addition and subsequent re-arrangement of carbon atoms. To this end, ad-dimers of carbon are a particularly attractive building block because a number of emerging technologies offer the promise of precisely placing them on carbon surfaces. In concert with the more common Stone-Thrower-Wales defect, repeating patterns can be introduced to c...

In the present paper a method for generating fullerenes at random is presented. It is based on the well known Stone-Wales (SW) transformation. The method could be further generalised so that other trivalent polyhedra with prescribed properties are generated.

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 theory we have shown that the longitudinal SW defects do not open a bandgap near the Fermi energy, while a relatively small bandgap emerges in tubes with circumfe...

Extended line defects in two-dimensional (2D) materials can play an important role in modulating their electronic properties. During the experimental synthesis of 2D materials, line defects are commonly generated at grain boundaries between domains of different orientations. In this work, twelve types of line-defect structures in single crystalline phosphorene are examined by using first-princi...