Plane-wave density functional theory has been used to study oxygen adsorption on graphene, graphite, and (12,0) zigzag single-walled carbon nanotubes with without Stone–Wales (SW) single-vacancy (SV) defects understand the role of carbonaceous material reactivity. Atomic leads formation an epoxide defect-free graphene graphite ether exterior wall SW-defected materials. O2 chemisorption is endot...

This research paper studies the fracture and mechanical properties of rippled graphene containing dislocation dipoles. The atomistic simulation is performed to study deformation behavior pristine defective wrinkled graphene. Graphene wrinkling considerably decreases ultimate tensile strength with without defects but increases strain. For dipoles, temperature increase slightly affects properties...

Graphene sheet including single vacancy, double vacancy and Stone-Wales with armchair and zigzag structure was simulated using molecular dynamics simulation. The effect of defects on shear’s modulus, shear strength and fracture  strain was investigated. Results showed that these shear properties reduce when the degrees of all kinds of defects increase. The dangling bond in SV and DV defected gr...

With a monolayer honeycomb-lattice of sp-hybridized carbon atoms, graphene has demonstrated exceptional electrical, mechanical and thermal properties. One of its promising applications is to create graphene-polymer nanocomposites with tailored mechanical and physical properties. In general, the mechanical properties of graphene nanofiller as well as graphene-polymer interface govern the overall...

Using first-principles calculations, we investigate the chemisorption of H, N, and P atoms on a graphene substrate with or without Stone–Thrower–Wales (STW) defects. Energetically, all three atoms are preferred to adsorb onto the defect sites by an energy difference of 0.683–2.143 eV. In both the intrinsic and defected graphene, H atom adsorbs on top of a C atom, while N and P atoms adsorb at t...

The atomic processes associated with energy storage and release in irradiated graphite have long been subject to untested speculation. We examine structures and recombination routes for interstitial-vacancy (I-V) pairs in graphite. Interaction results in the formation of a new metastable defect (an intimate I-V pair) or a Stone-Wales defect. The intimate I-V pair, although 2.9 eV more stable th...

We report the transport behavior of an open-end metallic single wall carbon nanotube (SWCNT) with and without local structural defects using the non-equilibrium Green’s functions approach together with the density functional theory (DFT). The transmission spectra and the projected density of states for the devices such as SWCNT (3, 3), (4, 4), (5, 5) and (6, 6) with and without defects were com...

We present the results of first principles molecular dynamics simulations of nitrogen vacancy complexes in monolayer hexagonal boron nitride. The threshold for local structure reconstruction is found to be sensitive to the presence of a substitutional carbon impurity. We show that activated nitrogen dynamics triggers the annihilation of defects in the layer through formation of Stone-Wales-type...

The optical properties, including UV-vis spectra and resonance Raman profiles, of pristine and defected single-walled carbon nanotubes (SWCNTs) are computed using state-of-the-art time-dependent density functional theory (TDDFT) as implemented using the Liouville-Lanczos approach to linear-response TDDFT. The CNT defects were of the form of Stone-Wales and diatom-vacancies. Our results are in v...