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...

Gradient-corrected density functional theory (DFT) computations were performed to investigate the geometry, electronic property, formation energy, and reactivity of Stone-Wales (SW) defects in zigzag-edge and armchair-edge boron nitride nanoribbons (BNNRs). The formation energies of SW defects increase with an increase in the widths of BNNRs and are orientation-dependent. SW defects considerabl...

Lattice yield to tension within practical time and temperatures is determined by the probability of defect formation. Its rate in nanotubes depends in turn on the transition state and activation barrier for the Stone-Wales bond rotations. Systematic ab initio computations of the barriers for the tubes of various symmetries and radii led to accurate calculation of plastic yield strain as a funct...

We have used classical molecular dynamics based on the Brenner potential describing carbon-carbon covalent bonds to study the melting point and vacancy movement in a rectangular graphene nanoribbon. The melting point of the graphene nanoribbon extracted from the numerical simulation is ~3400 K. We also found that two separated vacancies at high temperature (e.g., ~3000 K, below the melting poin...

We study hydrogen chemisorption at full coverage and low concentrations on hexagonal boron nitride (h-BN). Chemisorption trends reveal the complex nature of hydrogenation. Barriers for diffusion are found to be significantly altered by the presence of additional H atoms. Moreover, the presence of a Stone-Wales defect may dramatically enhance the bond strength of H to the h-BN surface. These fin...