From Point Defects in Graphene to Two-Dimensional Amorphous Carbon

While crystalline two-dimensional materials have become an experimental reality during the past few years, an amorphous 2-D material has not been reported before. Here, using electron irradiation we create an sp2-hybridized one-atom-thick flat carbon membrane with a random arrangement of polygons, including four-membered carbon rings. We show how the transformation occurs step-by-step by nucleation and growth of low-energy multi-vacancy structures constructed of rotated hexagons and other polygons. Our observations, along with first-principles calculations, provide new insights to the bonding behavior of carbon and dynamics of defects in graphene. The created domains possess a band gap, which may open new possibilities for engineering graphene-based electronic devices.Comment: 10 pages, 10 figures including supplementary informatio

Computational study of boron nitride nanotube synthesis: how catalyst morphology stabilizes the boron nitride bond

In an attempt to understand why catalytic methods for the growth of boron nitride nanotubes work much worse than for their carbon counterparts, we use first-principles calculations to study the energetics of elemental reactions forming N2, B2 and BN molecules on an iron catalyst. We observe that in the case of these small molecules, the catalytic activity is hindered by the formation of B2 on the iron surface. We also observe that the local morphology of a step edge present in our nanoparticle model stabilizes the boron nitride molecule with respect to B2 due to the ability of the step edge to offer sites with different coordination simultaneously for nitrogen and boron. Our results emphasize the importance of atomic steps for a high yield chemical vapor deposition growth of BN nanotubes and may outline new directions for improving the efficiency of the method.Comment: submitted to physical review

Axisymmetric equilibria of a gravitating plasma with incompressible flows

It is found that the ideal magnetohydrodynamic equilibrium of an axisymmetric gravitating magnetically confined plasma with incompressible flows is governed by a second-order elliptic differential equation for the poloidal magnetic flux function containing five flux functions coupled with a Poisson equation for the gravitation potential, and an algebraic relation for the pressure. This set of equations is amenable to analytic solutions. As an application, the magnetic-dipole static axisymmetric equilibria with vanishing poloidal plasma currents derived recently by Krasheninnikov, Catto, and Hazeltine [Phys. Rev. Lett. {\bf 82}, 2689 (1999)] are extended to plasmas with finite poloidal currents, subject to gravitating forces from a massive body (a star or black hole) and inertial forces due to incompressible sheared flows. Explicit solutions are obtained in two regimes: (a) in the low-energy regime $\beta_0\approx \gamma_0\approx \delta_0 \approx\epsilon_0\ll 1$, where $\beta_0$, $\gamma_0$, $\delta_0$, and $\epsilon_0$ are related to the thermal, poloidal-current, flow and gravitating energies normalized to the poloidal-magnetic-field energy, respectively, and (b) in the high-energy regime $\beta_0\approx \gamma_0\approx \delta_0 \approx\epsilon_0\gg 1$. It turns out that in the high-energy regime all four forces, pressure-gradient, toroidal-magnetic-field, inertial, and gravitating contribute equally to the formation of magnetic surfaces very extended and localized about the symmetry plane such that the resulting equilibria resemble the accretion disks in astrophysics.Comment: 12 pages, latex, to be published in Geophys. Astrophys. Fluid Dynamic

Torsional stability capacity of a nano-composite shell based on a nonlocal strain gradient shell model under a three-dimensional magnetic field

This paper considers a single-walled composite nano-shell (SWCNS) exposed in a torsional critical stability situation. As the magnetic field affects remarkably nanostructures in the small size, a three-dimensional magnetic field is assessed which contains magnetic effects along the circumferential, radial and axial coordinates system. Based on the results of the nonlocal model of strain gradient small-scale approach and the first-order shear deformation shell theory (FSDST), the problem is estimated. Afterward, the numerical results are taken analytically and compared with other existing literature. Hereafter, the influences of various factors, such as the magnetic field, are discussed deeply. It is observed that when the magnetic field is studied in three dimensions, the transverse magnetic effect is the most serious factor that affects fundamentally the torsional stability of the shell

Bundling up carbon nanotubes through Wigner defects

We show, using ab initio total energy density functional theory, that the so-called Wigner defects, an interstitial carbon atom right besides a vacancy, which are present in irradiated graphite can also exist in bundles of carbon nanotubes. Due to the geometrical structure of a nanotube, however, this defect has a rather low formation energy, lower than the vacancy itself, suggesting that it may be one of the most important defects that are created after electron or ion irradiation. Moreover, they form a strong link between the nanotubes in bundles, increasing their shear modulus by a sizeable amount, clearly indicating its importance for the mechanical properties of nanotube bundles.Comment: 5 pages and 4 figure

Submonolayers of carbon on alpha-Fe facets: An ab initio study

Motivated by recent in situ studies of carbon nanotube growth from large transition-metal nanoparticles, we study various α-iron (ferrite) facets at different carbon concentrations using ab initio methods. The studied (110), (100), and (111) facets show qualitatively different behavior when carbon concentration changes. In particular, adsorbed carbon atoms repel each other on the (110) facet, resulting in carbon dimer and graphitic material formation. Carbon on the (100) facet forms stable structures at concentrations of about 0.5 monolayer and at 1.0 monolayer this facet becomes unstable due to a frustration of the top-layer iron atoms. The stability of the (111) facet is weakly affected by the amount of adsorbed carbon and its stability increases further with respect to the (100) facet with increasing carbon concentration. The exchange of carbon atoms between the surface and subsurface regions on the (111) facet is easier than on the other facets and the formation of carbon dimers is exothermic. These findings are in accordance with a recent in situ experimental study where the existence of graphene-decorated (111) facets is related to increased carbon concentration.Peer reviewe

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these materials is available, either from experiments or simulations. Here, using many-body perturbation and advanced density-functional theory techniques, we calculate the interlayer binding and exfoliation energies for a large number of layered compounds and show that, independent of the electronic structure of the material, the energies for most systems are around 20  meV/Å2. This universality explains the successful exfoliation of a wide class of layered materials to produce two-dimensional systems, and furthers our understanding the properties of layered compounds in general.Peer reviewe