although carbon nanotubes (cnt) have been employed as reinforcements in nanocomposites, presence of nano scale defects such as stone-wales and vacancy defects in carbon nanotubes (cnt) weakens the mechanical properties of these materials. in this paper the effects of defects in cnts on nanocomposite elastic behavior are investigated using molecular dynamics. stiffness matrices of cnt and nanoco...

to explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. the electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. the graphene with the most stable configuration defect named as sw defect is considered. the hig...

In the present study, the effects of arrangement and distribution of multifarious types of defects on fundamental frequency of carbon nanotubes are investigated with respect to different chirality and boundary conditions. Interatomic interactions between each pair of carbon atoms are modeled using two types of non–linear spring–like elements. To obtain more information about the influences of d...

the monitoring and controlling of environmental pollutions are very important in biological and industrial processes, and a great interest is growing with the development of suitable gas–sensitive materials and hazardous chemical removal devices. in this work, the highly parameterized, empirical exchange–correlation functional m06–2x were employed to investigate the electronic sensitivity of pe...

To explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. The electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. The graphene with the most stable configuration defect named as SW defect is considered. The hig...

In this paper, an atomistic based finite element model is developed to investigate the influence of topological defects on mechanical properties of graphene. The general in-plane stiffness matrix of the hexagonal network structure of graphene is found. Effective elastic modulus of a carbon ring is determined from the equivalence of molecular potential energy related to stretch and angular defor...

Using first-principles calculations we show that the adsorption of atomic hydrogen on graphene opens a substantial gap in the electronic density of states in which lies a spin-polarized gap state. This spin is quenched by the presence of a rotated C-C bond (a Stone-Wales defect) adjacent to or distant from the H atom. We explain these findings and discuss the implications for nanotubes and magn...

We develop a topological continuum framework to compute the formation energies of Stone-Wales defects in graphene and carbon nanotubes. Our approach makes no a priori assumptions about the analytical form of the dislocation strain fields while explicitly accounting for boundary conditions and defect-defect interactions. The continuum formalism reproduces trends observed in the atomistic simulat...