Quantum transport properties of disordered graphene with structural defects (Stone-Wales and divacancies) are investigated using a realistic π-π* tight-binding model elaborated from ab initio calculations. Mean free paths and semiclassical conductivities are then computed as a function of the nature and density of defects (using an order-N real-space Kubo-Greenwood method). By increasing the de...

In this paper, a continuum model is proposed so that a Stone-Wales (SW) defected carbon nanotube (CNT) is replaced by an initial circumferential crack in a continuum cylindrical shell. For this purpose, the critical energy release rate and then the fracture toughness of a defected CNT are calculated using the results of an existing atomistic-based continuum finite element simulation. Finally, t...

Bias-induced light emission and thermal radiation from conducting channels of carbon nanotubes (CNTs) with defects are studied theoretically within the framework nonequilibrium Green's function method based on a tight-binding model. Localized states induced by single vacancy defect Stone-Wales in low energy range enhance electroluminescence significantly while they reduce under zero bias. The i...

This work advances the modeling of bondonic effects on graphenic and honeycomb structures, with an original two-fold generalization: (i) by employing the fourth order path integral bondonic formalism in considering the high order derivatives of the Wiener topological potential of those 1D systems; and (ii) by modeling a class of honeycomb defective structures starting from graphene, the carbon-...

Carbon nanotubes are quasi-one-dimensional systems that possess superior transport, mechanical, optical, and chemical properties. In this work, we generalize the notion of disorder hyperuniformity, a recently discovered exotic state matter with hidden long-range order, to materials. As proof concept, then apply generalized framework quantify density fluctuations in amorphous carbon containing r...

The high thermal conductivities of carbon nanotubes (CNTs) measured experimentally and predicted from theory suggest that they are good candidates for next-generation thermal management materials. The quantities of CNTs needed in applications preclude the use of pristine products. Limited work, however, has been done to study thermal transport in CNTs with defects. In this paper, the thermal co...

In this work, we report for the first time crucial role of topological anomalies like Stone-Wales (SW) type bond rotations in tuning optical properties graphene quantum dots (GQDs). By means first-principles calculations, show that structural stability GQDs strongly depends on position SW defects. Optical absorption spectra is then computed using electron-correlated methodology to demonstrate r...

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...

Hydrogen has the potential to be an alternative source of energy. However, most research on hydrogen storage carried out in past is based low temperature (<80 K) whereas near room desired. Here, we report room-temperature capacity defective single-walled carbon nanotubes (SWCNT) investigated using molecular dynamics simulations and density functional theory. Four different types SWCNTs are cons...