Thermal annealing of Stone–Wales defects in fullerenes and nanotubes

Physics of the Solid State - The thermally activated annealing of topological Stone–Wales defects in carbon fullerenes and nanotubes is studied via molecular dynamics. The temperature...     

Various Stone–Wales defects in phagraphene

Various Stone–Wales defects in phagraphene, which is a graphene allotrope, predicted recently are studied in terms of the nonorthogonal tight-binding model. The energies of the defect formation and the heights of energy barriers preventing the formation and annealing of the defects are found. Corresponding frequency factors in the Arrhenius formula are calculated. The evolution of the defect structure is studied in the real-time mode using the molecular dynamics method.     

Disordering in Stone—Wales Graphene at High Temperatures

JETP Letters - Thermally activated structural disordering is numerically studied in Stone—Wales graphene, which is a recently predicted new allotropic modification of graphene. The elastic...     

Thermal Stability of Hydrogen Clusters at Graphene and Stone—Wales Graphene Surfaces

JETP Letters - In the framework of the nonorthogonal tight-binding model, the possibility to form different thermally stable elements of the hydrogen pattern at graphene and Stone—Wales...     

Adsorption of H2S at Stone–Wales defects of graphene-like BC3: a computational study

We employed density functional theory to characterise H₂S adsorption, and dissociation on the pristine and Stone–Wales (SW) defected BC₃ graphenes. H₂S is predicted to be weakly adsorbed on the pristine graphene with the adsorption energy of about 7.11 kcal/mol. Two types of SW defects were generated by rotating a C–C bond (SW-CC) or a B–C bond (SW-BC) by about 90°. We predict that, in contrast to SW-BC, dehydrogenation of H₂S is energetically more favourable on the SW-CC compared to the associative adsorption. It is also found that SW-CC formation is more favourable than the formation of SW-BC. Molecular adsorption of H₂S on both of the SW defected sheets is more favourable than that on the pristine sheet. The preferable adsorption process on the SW-BC and SW-CC defected graphene sheets is via associative and dissociative mechanisms, respectively. Furthermore, the highest occupied molecular orbital and lowest unoccupied molecular orbital energy gap of the SW-BC defected sheet is highly sensitive to the adsorption process which may be used for the detection of H₂S.     

Influence of defects in SiC （0001） on epitaxial graphene

Defects in silicon carbide(SiC) substrate are crucial to the properties of the epitaxial graphene(EG) grown on it. Here we report the effect of defects in SiC on the crystalline quality of EGs through comparative studies of the characteristics of the EGs grown on SiC(0001) substrates with different defect densities. It is found that EGs on high quality SiC possess regular steps on the surface of the SiC and there is no discernible D peak in its Raman spectrum. Conversely, the EG on the SiC with a high density of defects has a strong D peak, irregular stepped morphology and poor uniformity in graphene layer numbers. It is the defects in the SiC that are responsible for the irregular stepped morphology and lead to the small domain size in the EG.     

Decay Dynamics of Hydrogen Clusters on Surfaces of Graphene and Stone–Wales Graphene

Physics of the Solid State - The thermal stability of hydrogen clusters disposed on surfaces of graphene and the Stone–Wales graphene that is a graphene allotrope discovered recently is...     

Stone—Wales Graphane: Its Structure,Properties, and Thermal Stability

JETP Letters - A new two-dimensional hydrocarbon material formed upon complete chemical bonding of hydrogen to the both sides of Stone-Wales graphene, which is a recently predicted new allotrope of...     

First-principles study of electronic and elastic properties of Stone–Wales defective zigzag carbon nanotubes

The interaction and coupling between the electrical, mechanical properties and formation energy for SW defective (10,0) carbon nanotube is studied in density functional theory. The investigated configurations include the axial and circumferential orientations for single defect as well as four distribution types for double ones. The more stable defective configurations, namely, SW-I configurations for single SW defective carbon nanotube and II–II-(2) and I–I ones for double SW defective tubes are related to high symmetry distribution of the defects. Moreover, we found that the σ^?–π^* hybridization induced by curvature effect causes the semiconductor to metal transition for double axial SW defects case. Young's modulus reduction of SW defective carbon nanotube with respect to defect-free one is less than 8%. The energy bands and Young's moduli of double SW defective tubes are mostly affected by the defect distribution and concentration but insensitive to the circumferential distance between the double defects.     

γ radiation caused graphene defects and increased carrier density

We report on a micro-Raman investigation of inducing defects in mono-layer, bi-layer and tri-layer graphene by γ ray radiation. It is found that the radiation exposure results in two-dimensional (2D) and G band position evolution with the layer number increasing and D and D' bands rising, suggesting the presence of defects and related crystal lattice deformation in graphene. Bi-layer graphene is more stable than mono- and tri-layer graphene, indicating that the former is a better candidate in the application of radiation environments. Also, the DC electrical property of the mono-layer graphene device shows that the defects increase the carrier density.     

Effect of Hydrogen Adsorption on the Stone–Wales Transformation in Small-Diameter Carbon Nanotubes

The effect of hydrogenation of (4, 0) and (3, 0) carbon nanotubes on the Stone–Wales transformation is studied in the framework of the nonorthogonal tight-binding model. It is shown that the atomic hydrogen adsorption can lead to both a decrease and an increase in the barriers for the direct and inverse transformations depending on the orientation of a rotating C–C bond with respect to the nanotube axis. The characteristic times of formation and annealing the Stone–Wales defects have been estimated. The Young’s moduli have been calculated.

     

Effects of Stone–Wales defect upon adsorption of formaldehyde on graphene sheet with or without Al dopant: A first principle study

The adsorption mechanisms of formaldehyde (H₂CO) on modified graphene, including aluminum doping, Stone–Wales (SW) defects, and a combination of these two, were investigated via density functional theory (DFT). It was found that the graphene with SW defect is more sensitive than that of perfect graphene for detecting H₂CO molecules. Compared with Al-doped graphene/H₂CO complex, the binding energy for Al-doped SW defect complex can be enhanced by the introduction of a SW defect. The large values of binding energy and net charge transfer for this complex indicate a strong chemisorption and a larger affinity with H₂CO for the modified graphene. Furthermore, the density of states (DOS) of the complex shows that the effect of defect–dopant combination on adsorption mechanisms is due to the orbital hybridization between the Al atom and its adjacent C atoms. In addition, it can be expected that adsorption of H₂CO on the surface of Al-doped SW defect may occur easily, and the Al-doped SW graphene is more suitable for H₂CO gas detection.     

Kinetics of the β→α transformation and the hierarchical nature of structure defects in the two-phase state in the Pd-H system

Possible types of time dependences p(t) describing the kinetics of the β→α a transformation in the Pd-H system are presented based on the theory of hierarchical structures. It is shown that one factor influencing the change in the time dependence p(t) is the degree of regularity in the distribution of defects in the hierarchical complexes and the strength of the hierarchical coupling determining the number of hierarchically coupled levels. Analysis of the relations obtained and the experimental data made it possible to distinguish the most likely physical causes for the retardation of the β→α a transformation. Fiz. Tverd. Tela (St. Petersburg) 49, 1621–1626 (September 1999)     

The affection on the nature of percolation by concentration of pentagon–heptagon defects in graphene lattice

In this paper the percolation behavior with a specific concentration of the defects was discussed on the twodimensional graphene lattice. The percolation threshold is determined by a numerical method with a high degree of accuracy. This method is also suitable for locating the percolation critical point on other crystalline structures. Through investigating the evolution of the largest cluster size and the cluster sizes distribution, we find that under various lattice sizes and concentrations of pentagon-heptagon defects there is no apparent change for the percolation properties in graphene lattice.     

Interactions between DNA and histones－ a dynamic process of nucleosome formation

We have studied the dynamic process of interactions between a DNA chain and a histone octamer by numerical simulations.It is found that DNA indeed may wrap around the histone octamer about two turns as in the actual situations.The simulation shows that the interaction potential between DNA and histone is a key factor for the wrapping of DNA,and the temperature is also an important parameter in the process.     

Transition from the 0 state to the π state in S-FNF-S Josephson structures

The critical current I _C of S-FNF-S Josephson structures has been calculated as a function of the distance between the superconducting (S) electrodes, L, via the Usadel semiclassical equations for the case of specifying the supercurrent in the direction parallel to the interface between the ferromagnetic (F) and normal (N) films of the composite weak-link region. It has been shown that, owing to the interaction between the F and N films, both the typical decrease scale of the critical current and the period of its oscillations to lengths of the scale ξ_N can be much larger than the respective quantities for the SFS junctions. Moreover, this interaction changes both the magnitude and sign of the critical current. It has been shown that the critical current in a structure with the collinear magnetization vectors of the films can be significantly different from the critical current in a structure with the antiparallel magnetization of the F films.     

Possible polaron formation of zigzag graphene nano-ribbon in the presence of Rashba spin–orbit coupling

In this article we study the role of Rashba spin–orbit coupling and electron–phonon interaction on the electronic structure of zigzag graphene nanoribbon with different width. The total Hamiltonian of nanoribbon is written in the tight binding form and the electron–electron interaction is modeled in the Hubbard term. We used a unitary transformation to reach an effective Hamiltonian for nano ribbon in the presence of electron–phonon interaction. Our results show that small Rashba spin orbit coupling annihilates the anti-ferromagnetic phase in the zigzag edges of ribbon and the electron–phonon interaction yields small polaron formation in graphene nano ribbon. Furthermore, Rashba type spin–orbit coupling increases (decreases) the polaron formation energy for up (down) spin state.     

Role of Stone–Wales defects on the functionalization of (8,0) single wall carbon nanotubes by the amine group: Ab initio study

Using first-principle calculations, we have investigated the chemical functionalization of (8,0) zigzag single wall carbon nanotubes (SWNTs) by the amine group on Stone–Wales (SW) defects. The binding of NH₂ with the defective (8,0) nanotube was explored and the preferential grafting sites have been identified. On the other hand, the modifications induced by SW defect and functional groups in the structural and electronic properties of (8,0) SWNT have also been investigated. The role of SW defects in the chemical reactivity of carbon nanotubes was well identified.     

Comparisons of electrical and optical properties between graphene and silicene——A review

Two-dimensional(2D) metamaterials are considered to be of enormous relevance to the progress of all exact sciences.Since the discovery of graphene, researchers have increasingly investigated in depth the details of electrical/optical properties pertinent to other 2D metamaterials, including those relating to the silicene. In this review are included the details and comparisons of the atomic structures, energy diagram bands, substrates, charge densities, charge mobilities, conductivities,absorptions, electrical permittivities, dispersion relations of the wave vectors, and supported electromagnetic modes related to graphene and silicene. Hence, this review can help readers to acquire, recover or increase the necessary technological basis for the development of more specific studies on graphene and silicene.