Observational geology of graphene, at the nanoscale.

As the available length ranges expand, graphene begins to show its anticipated polycrystallinity. Its texture, revealed with modern comprehensive microscopy in recent work by Kim et al. , includes coherent domains/grains oriented randomly yet with an intriguing degree of regularity.

Graphene nucleation on transition metal surface: structure transformation and role of the metal step edge.

The nucleation of graphene on a transition metal surface, either on a terrace or near a step edge, is systematically explored using density functional theory calculations and applying the two-dimensional (2D) crystal nucleation theory. Careful optimization of the supported carbon clusters, C(N) (with size N ranging from 1 to 24), on the Ni(111) surface indicates a ground state structure transformation from a one-dimensional C chain to a 2D sp(2) C network at N ≈ 10-12. Furthermore, the crucial parameters controlling graphene growth on the metal surface, nucleation barrier, nucleus size, and nucleation rate on a terrace or near a step edge are calculated.

Graphene edge from armchair to zigzag: the origins of nanotube chirality?

The energy of an arbitrary graphene edge, from armchair (A) to zigzag (Z) orientation, is derived in analytical form. It contains a "chemical phase shift" determined by the chemical conditions at the edge. Direct atomistic computations support the universal nature of the relationship, definitive for graphene formation, and shapes of the voids or ribbons.

Interface toughness of carbon nanotube reinforced epoxy composites.

Traditional single-fiber pull-out type experiments were conducted on individual multiwalled carbon nanotubes (MWNT) embedded in an epoxy matrix using a novel technique. Remarkably, the results are qualitatively consistent with the predictions of continuum fracture mechanics models. Unstable interface crack propagation occurred at short MWNT embedments, which essentially exhibited a linear load-displacement response prior to peak load.

Metallacarboranes: toward promising hydrogen storage metal organic frameworks.

Using first principles calculations, we show the high hydrogen storage capacity of metallacarboranes, where the transition metal (TM) atoms can bind up to 5 H(2)-molecules. The average binding energy of ∼0.3 eV/H favorably lies within the reversible adsorption range.

In situ observations of fullerene fusion and ejection in carbon nanotubes.

We present in situ experimental observations of fullerenes seamlessly fusing to single-walled carbon nanotubes. The morphing-entry of a fullerene to the interior of a nanotube is also captured. The confined (1D) motion of the newly-encapsulated fullerene within its host attests to the actual change from the exterior to interior.

Large scale growth and characterization of atomic hexagonal boron nitride layers.

Hexagonal boron nitride (h-BN), a layered material similar to graphite, is a promising dielectric. Monolayer h-BN, so-called "white graphene", has been isolated from bulk BN and could be useful as a complementary two-dimensional dielectric substrate for graphene electronics. Here we report the large area synthesis of h-BN films consisting of two to five atomic layers, using chemical vapor deposition.

Cones, pringles, and grain boundary landscapes in graphene topology.

A polycrystalline graphene consists of perfect domains tilted at angle alpha to each other and separated by the grain boundaries (GB). These nearly one-dimensional regions consist in turn of elementary topological defects, 5-pentagons and 7-heptagons, often paired up into 5-7 dislocations. Energy G(alpha) of GB computed for all range 0 View Article and Find Full Text PDF

Vacancy clusters in graphane as quantum dots.

Complementary electronic properties and a tendency to form sharp graphene-graphane interfaces open tantalizing possibilities for two-dimensional nanoelectronics. First-principles density functional and tight-binding calculations show that graphane can serve as natural host for graphene quantum dots, clusters of vacancies in the hydrogen sublattice. Their size n, shape, and stability are governed by the aromaticity and interfaces, resulting in formation energies approximately 1/ radicaln eV/atom and preference to hexagonal clusters congruent with lattice hexagons (i.

Ballistic thermal conductance of graphene ribbons.

An elastic-shell-based theory for calculating the thermal conductance of graphene ribbons of arbitrary width w is presented. The analysis of vibrational modes of a continuum thin plate leads to a general equation for ballistic conductance sigma. At low temperature, it yields a power law sigma approximately T(beta), where the exponent beta varies with the ribbon width w from beta = 1 for a narrow ribbon (sigma approximately T, as a four-channel quantum wire) to beta = (3)/(2) (sigma approximately wT(3/2)) in the limit of wider graphene sheets.

Nanotube nucleation versus carbon-catalyst adhesion--probed by molecular dynamics simulations.

Catalytic nucleation of carbon nanotubes (CNTs) remains a challenge for the theory: Which factors and forces decide if the gathering sp(2)-network of atoms will adhere to the catalyst particle and fully cover it or the graphitic cap will liberate itself to extend into a hollow filament? This intimate mechanism cannot be seen in experiment, yet it can be investigated through comprehensive molecular dynamics. We systematically vary the adhesion strength (W(ad)) of the graphitic cap to the catalyst and temperature T (and C diffusion rate). Observations allow us to build a statistically representative map of CNT nucleation and define the conditions for growth or metal encapsulation in a fullerene-shell (catalyst poisoning).

Growing a carbon nanotube atom by atom: "and yet it does turn".

We use field emission microscopy (FEM) to observe directly the growths of individual carbon nanotubes (CNTs) from the nucleation stage and discover that the CNTs often rotate axially during growth, thus supporting a recently proposed "screw-dislocation-like" (SDL) model. One particularly revealing case is emphasized here in which the CNT turned approximately 180 times during its 11 min growth. Even more remarkable is the frame-by-frame analysis of the video which shows that the rotation proceeds by discrete steps with about approximately 24 per rotation, half the number of atoms on the circumferences of common single wall carbon nanotubes (SWNTs).

H-Spillover through the Catalyst Saturation: An Ab Initio Thermodynamics Study.

The spillover phenomenon, which essentially involves transfer of H from a metal catalyst to a graphitic receptor, has been considered promising for efficient hydrogen storage. An open question about the spillover mechanism is how a H atom binds to graphene instead of forming the thermodynamically preferred H(2). Using ab initio calculations, we show that the catalyst saturation provides a way to the adsorption of hydrogen on the receptor by increasing the H chemical potential to a spillover favorable range.

In situ observation of graphene sublimation and multi-layer edge reconstructions.

We induced sublimation of suspended few-layer graphene by in situ Joule-heating inside a transmission electron microscope. The graphene sublimation fronts consisted of mostly {1100} zigzag edges. Under appropriate conditions, a fractal-like "coastline" morphology was observed.

Templated growth of graphenic materials.

A novel strategy is proposed for the topologically controlled synthesis of extended graphenic sheets by additively reacting carbon into a pre-existing graphene sheet which is on top of a templating substrate. This concept is implemented and demonstrated using chemical vapor deposition (CVD). Novel morphological features observed in this study suggest unusual aspects of the CVD growth process.

Electronics and magnetism of patterned graphene nanoroads.

Individual ribbons of graphene show orientation-dependent electronic properties of great interest, yet to ensure their perfect geometry and integrity or to assemble free ribbons into a device remains a daunting task. Here we explore, using density functional theory, an alternative possibility of "nanoroads" of pristine graphene being carved in the electrically insulating matrix of fully hydrogenated carbon sheet (graphane). Such one-dimensional entities show individual characteristics and, depending upon zigzag (and their magnetic state) or armchair orientation, can be metallic or semiconducting.

Dislocation theory of chirality-controlled nanotube growth.

The periodic makeup of carbon nanotubes suggests that their formation should obey the principles established for crystals. Nevertheless, this important connection remained elusive for decades and no theoretical regularities in the rates and product type distribution have been found. Here we contend that any nanotube can be viewed as having a screw dislocation along the axis.

The boron buckyball and its precursors: an electronic structure study.

Using ab initio calculations, we analyze electronic structure and vibrational modes of the boron fullerene B(80), a stable, spherical cage similar in shape to the well-known C(60). There exist several isomers, lying close in structure and energy, with total energy difference within approximately 30 meV. We present detailed analysis of their electronic structure and geometry.

Low-temperature single-wall carbon nanotubes synthesis: feedstock decomposition limited growth.

We report on the lowest temperature of SWCNT growth using endothermic decomposition of CH4 gas on a specially activated alumina-supported Fe:Mo catalyst. However, the observed lowest growth temperature (560 degrees C) is higher than that reported previously for exothermic feedstock type. Our observation indicates that the decomposition threshold temperature of the feedstock limits the SWCNT growth.

Probing properties of boron alpha-tubes by Ab Initio calculations.

We investigate the properties of nanotubes obtained from recently described boron alpha-sheet, using density functional theory. Computations confirm their high stability and identify mechanical stiffness parameters. This allows one to further analyze the basic vibrations, including the radial breathing mode Raman frequency, fRBM = 210(nm/ d) cm (-1).

Real time microscopy, kinetics, and mechanism of giant fullerene evaporation.

We report in situ high-resolution transmission electron microscopy observing the shrinkage of single-layer giant fullerenes (GF). At temperatures approximately 2000 degrees C, the GF volume reduces by greater than one 100-fold while the fullerene shell remains intact, evolving from a slightly polygonized to a nearly spherical shape with a smaller diameter. The number of carbon atoms in the GF decreases linearly with time until the small subbuckyball cage opens and rapidly disappears.

Nanotube-derived carbon foam for hydrogen sorption.

A new kind of carbon foam, which is based on the welding of single-walled carbon nanotubes, is built in a computer simulation. Its precisely defined architecture and all atomic positions allow one to perform detailed theoretical analysis of the properties. Such foam is as light as 19 of steel, while its stiffness is similar and nearly isotropic, and it represents a strong three-dimensional material with various possible applications.

Carbon nanotube-enhanced thermal destruction of cancer cells in a noninvasive radiofrequency field.

Background: Single-walled carbon nanotubes (SWNTs) have remarkable physicochemical properties that may have several medical applications. The authors have discovered a novel property of SWNTs-heat release in a radiofrequency (RF) field-that they hypothesized may be used to produce thermal cytotoxicity in malignant cells.

Methods: Functionalized, water-soluble SWNTs were exposed to a noninvasive, 13.