Perfect Graphene Sheet Research Articles

Modification of micro-crystalline graphite and carbon black by acetone, toluene, and phenol.

The chemical interactions of two types of graphite and two types of carbon black (CB) with acetone, toluene, and phenol were studied in order to evaluate the influence of chemical treatment on the structure and morphology of the carbon phases. The experimental treatment of carbon phases was carried out at room temperature for 1 hour. The chemical and phase composition were studied by x-ray photoelectron (XP) and Raman spectroscopies, while the morphology and structure were determined by powder x-ray diffraction, as well as transmission electron microscopy techniques. To shed light on the most probable explanation of the observed results, we performed simulations and calculations of the binding energies of acetone, toluene, and phenol with model carbon phases: a perfect graphene sheet and a defective graphene sheet containing various structural defects (vacancies as well as zigzag and armchair edges). Simulations show that all non-covalent and most covalent coupling reactions are exothermic, with acetone coupling having the higher calorimetric effect. Based on the results of the simulations and the XP spectroscopy measurements, the probable reactions taking place during the respective treatments are outlined. The conducted studies (both theoretical and experimental) show that the treatment of graphite powders and CB with acetone, toluene, or phenol can be used as a preliminary stage of their modification and/or functionalization, including their conversion into graphene-like (defective graphene, reduced graphene oxide, and/or graphene oxide) phases. For example, the treatment of SPHERON 5000 with acetone significantly facilitates their subsequent modification with laser radiation to graphene-like phases.

Continuous graphene fibers prepared by liquid crystal spinning as strain sensors for Monitoring Vital Signs

Perfect graphene sheets are zero-gap semiconductors (semi-metals) with extremely high electron mobility and have considerable potential in electronics and optics, high sensitivity sensors, supercapacitors and biodevices. Practically applying the semiconductor properties of graphene has become the focus of research. We prepared a microscopically ordered graphene oxide fiber by liquid crystal spinning. The high concentration (50 mg ml−1) graphene oxide dispersion is favorable for forming highly ordered nematic phase in the spinning process. In a liquid crystal, graphene inside a fiber has an ordered regular structure arranged in parallel along the axial direction. High-strength (432.6 ± 12.7 MPa) and highly conductive (4.9 × 104 S/m) graphene fibers are obtained by chemical reduction, in which a strong π-π bonds forms between parallel graphene layers. Given that strain can change graphene band gap and affect electron transport, it is inherited to the graphene fiber, which is macroscopically conductive. Variations, strain response sensors made from this graphene fiber with high sensitivity, and strain range (2%–8%) can be used in the detection of body health signals (speech and pulse waves). These parameters have potential use in artificial electronics skin and wearable health detection.

A numerical method for magneto-hygro-thermal postbuckling analysis of defective quadrilateral graphene sheets using higher order nonlocal strain gradient theory with different movable boundary conditions

Many researchers work on the mechanical analysis of perfect graphene sheets while these structures have some defects actually. In this paper, postbuckling of the defective quadrilateral single layered graphene sheets (SLGS) is presented for the first time. Three types of defects including single vacancy (SV), double vacancy (DV) and Stone–Wales (SW) in conjunction with the influence of vacancy defect reconstruction are considered. Nonlocal higher order strain gradient theory with three parameters for size effects is used. The quadrilateral graphene sheet is subjected to temperature, moisture and in-plane magnetic loads. The elastic foundation is modelled by Pasternak medium. The equations of motion are obtained imposing higher order shear deformation theory and Hamilton’s principle. The transformed weighing (TW) and differential quadrature (DQ) method are applied for postbuckling load–deflection relation of the structure. Due to the hygrothermal load, different movable boundary conditions are used. The influences of various parameters such as defect types, defect degree, defect reconstruction, hygrothermal load, magnetic field, nonlocal parameters, 7 different quadrilateral SLGS, boundary conditions and elastic medium on the postbuckling behaviour of the quadrilateral graphene sheet are shown. The numerical results are validated with other published works in the literature. Results show that with increasing the defect degree, the buckling load decreases.

Effect of grain boundaries on charge transport in CVD-grown bilayer graphene

Grain boundaries (GBs) in polycrystalline graphene could significantly modulate the physicochemical properties of graphene films, and have attracted intense interest. However, fundamental magnetotransport mechanisms of GBs in bilayer graphene grown by chemical vapour deposition (CVD) are scarcely reported. In this work, we synthesize bilayer graphene bicrystals on polycrystalline Cu foils and measure the electronic properties of such grains as well as of individual graphene grain boundaries. Interestingly, the pronounced metallic character of GB is observed, which is dramatically different from individual grains. Large linear magnetoresistance in graphene bicrystals is observed, which attributes to inhomogeneous charge transport, decorated by quantum interference effects at low temperatures. The measurement data show that individual boundaries between coalesced grains impede electrical transport, suppress the magnetoresistance and enhance intervalley scattering, leading to degradation of electrical performance of CVD graphene. Nevertheless, GBs embedded in a perfect graphene sheet can tune its electronic structure at the nanoscale, act as quasi-one-dimensional metallic wires and can be used as good candidates for strong magnetic field sensors. This work is beneficial to the fundamental understanding of the role of GBs in CVD-grown graphene and opens a potential avenue of application for polycrystalline bilayer graphene in functional devices.

Metal-nanotube composites as radiation resistant materials

The improvement of radiation resistance in nanocomposite materials is investigated by means of classical reactive molecular dynamics simulations. In particular, we study the influence of carbon nanotubes (CNTs) in an Ni matrix on the trapping and possible outgassing of He. When CNTs are defect-free, He atoms diffuse alongside CNT walls and, although there is He accumulation at the metal-CNT interface, no He trespassing of the CNT wall is observed, which is consistent with the lack of permeability of a perfect graphene sheet. However, when vacancies are introduced to mimic radiation-induced defects, He atoms penetrate CNTs, which play the role of nano-chimneys, allowing He atoms to escape the damaged zone and reduce bubble formation in the matrix. Consequently, composites made of CNTs inside metals are likely to display improved radiation resistance, particularly when radiation damage is related to swelling and He-induced embrittlement.

Caffeine and nicotine adsorption on perfect, defective and porous graphene sheets

Adsorption of caffeine and nicotine molecules on perfect, defective and porous graphene sheets is investigated using density functional theory. The high adsorption energies indicate strong adsorption of caffeine and nicotine molecules on graphene sheets. It was found that caffeine adsorption is stronger in comparison to nicotine adsorption. The electronic band structures analysis shows that the electronic properties of graphene sheets are sensitive to the presence of caffeine and nicotine molecules. The graphene sheets become n-type semiconductors with caffeine and nicotine adsorption. Our results suggest the possibility of using graphene based sensors for caffeine and nicotine detection.

High I on/I off current ratio graphene field effect transistor: the role of line defect.

The present paper casts light upon the performance of an armchair graphene nanoribbon (AGNR) field effect transistor in the presence of one-dimensional topological defects. The defects containing 5–8–5 sp2-hybridized carbon rings were placed in a perfect graphene sheet. The atomic scale behavior of the transistor was investigated in the non-equilibrium Green's function (NEGF) and tight-binding Hamiltonian frameworks. AGNRFET basic terms such as the on/off current, transconductance and subthreshold swing were investigated along with the extended line defect (ELD). The results indicated that the presence of ELDs had a significant effect on the parameters of the GNRFET. Compared to conventional transistors, the increase of the Ion/Ioff ratio in graphene transistors with ELDs enhances their applicability in digital devices.

2D microscopic model of graphene fracture properties

An analytical two-dimensional (2D) microscopic fracture model based on Morse-type interaction is derived containing no adjustable parameter. From the 2D Young’s moduli and 2D intrinsic strengths of graphene measured by nanoindentation based on biaxial tension and calculated by density functional theory for uniaxial tension the widely unknown breaking force, line or edge energy, surface energy, fracture toughness, and strain energy release rate were determined. The simulated line energy agrees well with ab initio calculations and the fracture toughness of perfect graphene sheets is in good agreement with molecular dynamics simulations and the fracture toughness evaluated for defective graphene using the Griffith relation. Similarly, the estimated critical strain energy release rate agrees well with result of various theoretical approaches based on the J-integral and surface energy. The 2D microscopic model, connecting 2D and three-dimensional mechanical properties in a consistent way, provides a versatile relationship to easily access all relevant fracture properties of pristine 2D solids.

Nitrotyrosine adsorption on defective graphene: A density functional theory study

We have applied density functional theory to study adsorption of nitrotyrosine on perfect and defective graphene sheets. The graphene sheets with Stone–Wales (SW) defect, pentagon–nonagon (5-9) single vacancy, and pentagon–octagon–pentagon (5-8-5) double vacancy were considered. The calculations of adsorption energy showed that nitrotyrosine presents a more strong interaction with defective graphene rather than with perfect graphene sheet. The order of interaction strength is: SW>5-9>5-8-5>perfect graphene. It is found that the electronic properties of perfect and defective graphene are sensitive to the presence of nitrotyrosine. Hence, graphene sheets can be considered as a good sensor for detection of nitrotyrosine molecule which is observed in connection with several human disorders, such as Parkinson's and Alzheimer's disease.

Numerous single‐layer graphene sheets prepared from natural graphite by non‐chemical liquid‐phase exfoliation

A simple method was used to produce a high concentration of single-layer graphene sheets in a single organic solvent system, without using any surfactants. In this experiment, the concentration of single-layer graphene sheets dispersed in solution increased as the sonication time increased, but damage occurred after performing sonication for 120 min. The concentration of single-layer graphene sheets was 0.915 mg/ml after sonication for 60 min. According to a transmission electron microscope image, the length of the single-layer graphene sheets was ∼2–3 μm, and the width was 0.5–1 μm. The perfect single-layer graphene sheets and the defective single-layer graphene sheets were distinguished using selected-area electron diffraction. X-ray diffraction determined that the two-theta angle of the numerous single-layer graphene sheets on a (002) plane was 25.57°, but the ‘one layer’ graphene sheets produced no peak along the (002) plane. According to the Raman spectra, the ratio of ID /IG was 0.3, which indicated that the graphene sheets contained few defects.

Half-metal behaviour mediated by self-doping of topological line defect combining with adsorption of 3d transition-metal atomic chains in graphene

We present a systematic study of 3d transition-metal (TM) atomic chains adsorbed on a line defect consisting of octagonal and pentagonal carbon rings embedded in a perfect graphene sheet. The results suggest that Sc, Ti, V, Cr and Mn atoms can be spontaneously adsorbed at octagonal sites and form an atomic chain along the line defect in graphene, while Fe, Co and Ni atomic chains are adsorbed at pentagonal sites. Moreover, the Sc, Ti, V, Cr, Mn and Fe chains embedded in line defect of graphene structures show half-metallic characters. These results propose a new route to explore the potential applications of the system in spintronic devices.

Computational study of ammonia adsorption on the perfect and rippled graphene sheet

Adsorption of an ammonia molecule onto perfect and rippled graphene is studied using molecular mechanics calculations. The most stable orientation of an ammonia molecule and equilibrium distance of this molecule over graphene surface (motivated by the recent realization of graphene sensors to detect individual gas molecules) is determined using DFT calculation. This result is in agreement with the predicted molecular mechanics calculation result. It also has been found that (i) the ammonia molecule is weakly adsorbed onto the graphene sheet; (ii) the periodic nature of the potential energy stored between ammonia and perfect graphene is altered due to the sinusoidal ripples; and (iii) the effect of amplitude and wavelength of the one-dimensional created ripple on different energy modes is reported.

Graphene and graphene oxide and their uses in barrier polymers

ABSTRACTCurrently, there is great interest in graphene‐based devices and applications because graphene has unique electronic and material properties, which can lead to enhanced material performance. Graphene may be used in a wide variety of potential applications from next‐generation transistors to lightweight and high‐strength polymeric composite materials. Graphene, which has atomic thickness and two‐dimensional sizes in the tens of micrometer range or larger, has also been considered a promising nanomaterial in gas‐ or liquid‐barrier applications because perfect graphene sheets do not allow diffusion of small gases or liquids through its plane. Recent molecular simulations and experiments have demonstrated that graphene and its derivatives can be used for barrier applications. In general, graphene and its derivatives can be applied via two major routes for barrier polymer applications. One is the transfer or coating of few‐layered, ultrathin graphene and its derivatives, such as graphene oxide (GO) and reduced graphene oxide (rGO), on polymeric substrates. The other is the incorporation of fully exfoliated GO or rGO nanosheets into the polymeric matrix. In this article, we review the state‐of‐the‐art research on the use of graphene, GO, and rGO for barrier applications, including few‐layered graphene or its derivatives in coated polymeric films and polymer nanocomposites consisting of chemically exfoliated GO and rGO nanosheets, and their gas‐barrier properties. As compared to other nanomaterials being used for barrier applications, the advantages and current limitations are discussed to highlight challenging issues for future research and the potential applications of graphene/polymer, GO/polymer, and rGO/polymer composites. © 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci.2014,131, 39628.

Mechanical properties of bilayer graphene with twist and grain boundaries

We report the mechanical properties (including intrinsic strength, critical failure strain, and Young's modulus) of bilayer graphene with twist or grain boundaries from first-principles calculations. We find that the intrinsic strength and critical failure strain of a bilayer graphene are governed by the twist angle. If a bilayer graphene is formed by one perfect graphene sheet and another graphene monolayer with grain boundaries, its overall mechanical properties are dominated by the layer with grain boundaries. The larger grain boundary angle in bilayer graphene, the higher intrinsic strength it would possess because of the lower energy and shorter C-C bond lengths on the boundary. Owing to the interlayer van de Waals interaction, bilayer graphene with small grain boundary angle presents different behavior from monolayer graphene grain boundaries.

ChemInform Abstract: Curved Polycyclic Aromatic Hydrocarbons — A Discipline Still in Its Infancy

AbstractReview: 55 refs.

Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation

Recently, we showed that nitrogen-functionalized nanopores obtained by removing two rings from a perfect graphene sheet provide suitable barriers for a separation of fermionic helium-3 from its bosonic counterpart helium-4 [J. Phys. Chem. Lett.2012, 3, 209–213]. In this follow-up Article, we provide potential curves for helium passing through several different types of pores, discuss the relation of the barrier height to the effective pore size, give estimations for bound states of helium attached to the pores, and analyze the effects of isomeric and stoichiometric variations of the pore-rim nitrogen-passivation on the gas separation performance. Slight deviations in the tunneling probability for the two helium isotopes can lead to a high selectivity at an industrially acceptable gas flux if the gas temperature is kept sufficiently low. We also recently showed that the mass-dependence of quantum tunneling and zero-point energy differences at the top of the potential energy barrier allow for a classically ...

B and N doping in graphene ruled by grain boundary defects

The energetics and electronic properties of substitutional B (B${}_{\mathrm{C}}$) and N (N${}_{\mathrm{C}}$) doping, and BN codoping in graphene with distinct grain boundary defects were investigated by ab initio simulations. Our results indicate that a single B or N impurity atoms and an isolated BN pair prefer to incorporate into the grain boundary region. In particular, we find that the formation of N${}_{\mathrm{C}}$ along the grain boundary sites is an exothermic process. It suggests that hexagonal-BN (h-BN) or h-BN and carbon (h-BNC) domains may be patterned by these defective regions. The electronic properties of those doped grain boundary systems have been examined through scanning tunneling microscopy (STM) simulations and electronic band-structure calculations. We find a quite different STM picture for the B${}_{\mathrm{C}}$- and N${}_{\mathrm{C}}$-doped grain boundaries when compared with the same impurities on the perfect graphene sheet.

Mechanical properties of defective single-layered graphene sheets via molecular dynamics simulation

In this paper, the effects of two main types of structural defects, i.e. Stone–Wales and single vacancy, on the mechanical properties of single-layered graphene sheets (SLGSs) are investigated. To this end, molecular dynamics simulations based on the Tersoff–Brenner potential function and Nose–Hoover thermostat technique are implemented. The results obtained have revealed that the presence of defects significantly reduces the failure strain and the intrinsic strength of SLGSs, while it has a slight effect on Young’s modulus. Furthermore, the examination of loading in both armchair and zigzag directions demonstrated that SLGSs are slightly stronger in the armchair direction and defects have lower effect in this direction. Considering the fracture mechanism, the failure process of defective and perfect graphene sheets is also presented.

Fracture analysis of monolayer graphene sheets with double vacancy defects via MD simulation

Carbon nanostructures such as carbon nanotubes (CNTs) and graphene sheets have attracted great attention due to their exceptionally high strength and elastic strain. These extraordinary mechanical properties, however, can be affected by the presence of defects in their structures. When a material contains multiple defects, it is expected that the stress concentration of them superposes if the separation distances of the defects are low, which causes a more reduction of the strength. On the other hand, it is believed that if the defects are far enough such that their affected areas are distinct, their behavior is similar to a material with single defect. In this article, molecular dynamics (MD) is used to explore the influence of separation distance of double vacancy defects on the mechanical properties of single-layered graphene sheets (SLGSs). To this end, critical stress and strain of SLGSs containing double vacancy with different distances are determined and the results are compared with those of perfect SLGSs and graphene sheets with single vacancy defect. The results reveal that the ultimate strength of the SLGS with double vacancy tends to the one with a single vacancy when the separation distance becomes further. In this regard, the threshold distance beyond which double defects behave like a single one is examined. Finally, Young’s modulus of perfect, single and double vacancy defected graphene sheets with different separation distances is determined. It is concluded that this property is slightly affected by the separation distance.

Graphene Devices: Structured Graphene Devices for Mass Transport (Small 6/2011)

AbstractThe reversible atomic‐mass transport along graphene devices has been achieved. The motion of Al and Au in the form of atoms or clusters is driven by applying an electric field between the metal electrodes that contact the graphene sheet. It is shown that Al moves in the direction of the applied electric field whereas Au tends to diffuse in all directions. The control of the motion of Al is further demonstrated by achieving a 90° turn, using a graphene device patterned in a crossroads configuration. The controlled motion of Al is attributed to the charge transfer from Al onto the graphene so that the Al is effectively charged and can be accelerated by the applied electric field. To get further insight into the actuation mechanism, theoretical simulations of individual Al and Au impurities on a perfect graphene sheet were performed. The direct (electrostatic) force was found to be ∼1 pN and dominant over the wind force. These findings hold promise for practical use in future mass transport in complex circuits.