Numerical analysis of shape transition in graphene nanoribbons

Graphene nanoribbon (GNR) with free edges can exhibit non-flat morphologies due to pre-existing edge stress. Using molecular dynamics (MD) simulations, we investigate the free-edge effect on the shape transition in GNRs with different edge types, including regular (armchair and zigzag), armchair terminated with hydrogen and reconstructed armchair. The results show that initial edge stress and energy are dependent on the edge configurations. It is confirmed that pre-strain on the free edges is a possible way to limit the random shape transition of GNRs. In addition, the influence of surface attachment on the shape transition is also investigated in this work. It is found that surface attachment can lead to periodic ripples in GNRs, dependent on the initial edge configurations.

Shape dependent electrocatalytic behaviour of silver nanoparticles

The electrochemical and electrocatalytic behaviour of silver nanoprisms, nanospheres and nanocubes of comparable size in an alkaline medium have been investigated to ascertain the shape dependent behaviour of silver nanoparticles, which are an extensively studied nanomaterial. The nanomaterials were synthesised using chemical methods and characterised with UV-visible spectroscopy, transmission electron microscopy and X-ray diffraction. The nanomaterials were immobilised on a substrate glassy carbon electrode and characterised by cyclic voltammetry for their surface oxide electrochemistry. The electrocatalytic oxidation of hydrazine and formaldehyde and the reduction of hydrogen peroxide were studied by performing cyclic voltammetric and chronoamperometric experiments for both the nanomaterials and a smooth polycrystalline macrosized silver electrode. In all cases the nanomaterials showed enhanced electrocatalytic activity over the macro-silver electrode. Significantly, the silver nanoprisms that are rich in hcp lamellar defects showed greater activity than nanospheres and nanocubes for all reactions studied.

Plasma-enabled, catalyst-free growth of carbon nanotubes on mechanically-written Si features with arbitrary shape

Simple, rapid, catalyst-free synthesis of complex patterns of long, vertically aligned multiwalled carbon nanotubes, strictly confined within mechanically-written features on a Si(1 0 0) surface is reported. It is shown that dense arrays of the nanotubes can nucleate and fully fill the features when the low-temperature microwave plasma is in a direct contact with the surface. This eliminates additional nanofabrication steps and inevitable contact losses in applications associated with carbon nanotube patterns. Using metal catalyst has long been considered essential for the nucleation and growth of surface-supported carbon nanotubes (CNTs) [1] and [2]. Only very recently, the possibility of CNT growth using non-metallic (e.g., oxide [3] and SiC [4]) catalysts or artificially created carbon-enriched surface layers [5] has been demonstrated. However, successful integration of carbon nanostructures into Si-based nanodevice platforms requires catalyst-free growth, as the catalyst nanoparticles introduce contact losses, and their catalytic activity is very difficult to control during the growth [6]. Furthermore, in many applications in microfluidics, biological and molecular filters, electronic, sensor, and energy conversion nanodevices, the CNTs need to be arranged in specific complex patterns [7] and [8]. These patterns need to contain the basic features (e.g., lines and dots) written using simple procedures and fully filled with dense arrays of high-quality, straight, yet separated nanotubes. In this paper, we report on a completely metal or oxide catalyst-free plasma-based approach for the direct and rapid growth of dense arrays of long vertically-aligned multi-walled carbon nanotubes arranged into complex patterns made of various combinations of basic features on a Si(1 0 0) surface written using simple mechanical techniques. The process was conducted in a plasma environment [9] and [10] produced by a microwave discharge which typically generates the low-temperature plasmas at the discharge power below 1 kW [11]. Our process starts from mechanical writing (scribing) a pattern of arbitrary features on pre-treated Si(1 0 0) wafers. Before and after the mechanical feature writing, the Si(1 0 0) substrates were cleaned in an aqueous solution of hydrofluoric acid for 2 min to remove any possible contaminations (such as oil traces which could decompose to free carbon at elevated temperatures) from the substrate surface. A piece of another silicon wafer cleaned in the same way as the substrate, or a diamond scriber were used to produce the growth patterns by a simple arbitrary mechanical writing, i.e., by making linear scratches or dot punctures on the Si wafer surface. The results were the same in both cases, i.e., when scratching the surface by Si or a diamond scriber. The procedure for preparation of the substrates did not involve any possibility of external metallic contaminations on the substrate surface. After the preparation, the substrates were loaded into an ASTeX model 5200 chemical vapour deposition (CVD) reactor, which was very carefully conditioned to remove any residue contamination. The samples were heated to at least 800 °C to remove any oxide that could have formed during the sample loading [12]. After loading the substrates into the reactor chamber, N2 gas was supplied into the chamber at the pressure of 7 Torr to ignite and sustain the discharge at the total power of 200 W. Then, a mixture of CH4 and 60% of N2 gases were supplied at 20 Torr, and the discharge power was increased to 700 W (power density of approximately 1.49 W/cm3). During the process, the microwave plasma was in a direct contact with the substrate. During the plasma exposure, no external heating source was used, and the substrate temperature (∼850 °C) was maintained merely due to the plasma heating. The features were exposed to a microwave plasma for 3–5 min. A photograph of the reactor and the plasma discharge is shown in Fig. 1a and b.

Deterministic shape control in plasma-aided nanotip assembly

The possibility of deterministic plasma-assisted reshaping of capped cylindrical seed nanotips by manipulating the plasma parameter-dependent sheath width is shown. Multiscale hybrid gas phase/solid surface numerical experiments reveal that under the wide-sheath conditions the nanotips widen at the base and when the sheath is narrow, they sharpen up. By combining the wide- and narrow-sheath stages in a single process, it turns out possible to synthesize wide-base nanotips with long- and narrow-apex spikes, ideal for electron microemitter applications. This plasma-based approach is generic and can be applied to a larger number of multipurpose nanoassemblies. © 2005 American Institute of Physics.

Surface reconstruction of wheat leaf morphology from three-dimensional scanned data

Realistic virtual models of leaf surfaces are important for a number of applications in the plant sciences, such as modelling agrichemical spray droplet movement and spreading on the surface. In this context, the virtual surfaces are required to be sufficiently smooth to facilitate the use of the mathematical equations that govern the motion of the droplet. While an effective approach is to apply discrete smoothing D2-spline algorithms to reconstruct the leaf surfaces from three-dimensional scanned data, difficulties arise when dealing with wheat leaves that tend to twist and bend. To overcome this topological difficulty, we develop a parameterisation technique that rotates and translates the original data, allowing the surface to be fitted using the discrete smoothing D2-spline methods in the new parameter space. Our algorithm uses finite element methods to represent the surface as a linear combination of compactly supported shape functions. Numerical results confirm that the parameterisation, along with the use of discrete smoothing D2-spline techniques, produces realistic virtual representations of wheat leaves.

Quantitative genetic modeling of lateral ventricular shape and volume using multi-atlas fluid image alignment in twins

Despite substantial progress in measuring the 3D profile of anatomical variations in the human brain, their genetic and environmental causes remain enigmatic. We developed an automated system to identify and map genetic and environmental effects on brain structure in large brain MRI databases . We applied our multi-template segmentation approach ("Multi-Atlas Fluid Image Alignment") to fluidly propagate hand-labeled parameterized surface meshes into 116 scans of twins (60 identical, 56 fraternal), labeling the lateral ventricles. Mesh surfaces were averaged within subjects to minimize segmentation error. We fitted quantitative genetic models at each of 30,000 surface points to measure the proportion of shape variance attributable to (1) genetic differences among subjects, (2) environmental influences unique to each individual, and (3) shared environmental effects. Surface-based statistical maps revealed 3D heritability patterns, and their significance, with and without adjustments for global brain scale. These maps visualized detailed profiles of environmental versus genetic influences on the brain, extending genetic models to spatially detailed, automatically computed, 3D maps.

Direct mapping of hippocampal surfaces with intrinsic shape context

We propose in this paper a new method for the mapping of hippocampal (HC) surfaces to establish correspondences between points on HC surfaces and enable localized HC shape analysis. A novel geometric feature, the intrinsic shape context, is defined to capture the global characteristics of the HC shapes. Based on this intrinsic feature, an automatic algorithm is developed to detect a set of landmark curves that are stable across population. The direct map between a source and target HC surface is then solved as the minimizer of a harmonic energy function defined on the source surface with landmark constraints. For numerical solutions, we compute the map with the approach of solving partial differential equations on implicit surfaces. The direct mapping method has the following properties: (1) it has the advantage of being automatic; (2) it is invariant to the pose of HC shapes. In our experiments, we apply the direct mapping method to study temporal changes of HC asymmetry in Alzheimer's disease (AD) using HC surfaces from 12 AD patients and 14 normal controls. Our results show that the AD group has a different trend in temporal changes of HC asymmetry than the group of normal controls. We also demonstrate the flexibility of the direct mapping method by applying it to construct spherical maps of HC surfaces. Spherical harmonics (SPHARM) analysis is then applied and it confirms our results on temporal changes of HC asymmetry in AD.

Uniform surface growth of copper oxide nanowires in radiofrequency plasma discharge and limiting factors

The uniform growth of copper oxide nanowires on the top of copper plate has been investigated during the exposure to radiofrequency plasma discharge in respect to plasma properties and its localization. The copper samples of 10 mm radius and 1 mm in thickness were exposed to argon-oxygen plasma created at discharge power of 150 W. After 10 min, almost uniform growth of nanowires was achieved over large surface. There were significant distortions in nanowire length and shape near the edges. Based on the experimental results, we developed a theoretical model, which took into account a balance in heat released at the flow of the current to the nanowire and rejected from the nanowire. This model established a dependence of the maximal length of the nanowire at dependence on the plasma parameters, where the limiting factor for nanowire growth and distortions in distribution are ballistic effects of ions and their local fluxes. In contrast, the plasma heating by potential interactions of species has very little influence on the length and smaller deviations in flux are allowed for uniformity of growth

Validation of a partial coherence interferometry method for estimating retinal shape

To validate a simple partial coherence interferometry (PCI) based retinal shape method, estimates of retinal shape were determined in 60 young adults using off-axis PCI, with three stages of modeling using variants of the Le Grand model eye, and magnetic resonance imaging (MRI). Stage 1 and 2 involved a basic model eye without and with surface ray deviation, respectively and Stage 3 used model with individual ocular biometry and ray deviation at surfaces. Considering the theoretical uncertainty of MRI (12-14%), the results of the study indicate good agreement between MRI and all three stages of PCI modeling with <4% and <7% differences in retinal shapes along horizontal and vertical meridians, respectively. Stage 2 and Stage 3 gave slightly different retinal co-ordinates than Stage 1 and we recommend the intermediate Stage 2 as providing a simple and valid method of determining retinal shape from PCI data.