Structural and electronic properties of diazonium functionalized (4, 4) single walled carbon nanotube : an ab initio study

In this work, ab initio density functional theory (DFT) calculations are performed to study the structural and electronic properties of diazonium reagent functionalized (4, 4) single-walled carbon nanotube (SWCNT). We find the aryl group covalently bonds with SWCNT and prefers to be perpendicular to the side wall of nanotube. It has a rotational barrier of 0.35 eV around the formed aryl-tube bond axis and should be thermodynamically stable at room temperature. Additionally, new peaks appeared around the Fermi energy in the density of state (DOS) due to the weak band dispersion. Increasing of the coverage of the functional group will result in significant upshift of the Fermi level.

Atomic hydrogen diffusion in novel magnesium nanostructures : the impact of incorporated subsurface carbon atoms

Ab initio Density Functional Theory (DFT) calculations are performed to study the diffusion of atomic hydrogen on a Mg(0001) surface and their migration into the subsurface layers. A carbon atom located initially on a Mg(0001) surface can migrate into the sub-surface layer and occupy a fcc site, with charge transfer to the C atom from neighboring Mg atoms. The cluster of postively charged Mg atoms surrounding a sub-surface C is then shown to facilitate the dissociative chemisorption of molecular hydrogen on the Mg(0001) surface, and the surface migration and subsequent diffusion into the subsurface of atomic hydrogen. This helps rationalize the experimentally-observed improvement in absorption kinetics of H2 when graphite or single walled carbon nanotubes (SWCNT) are introduced into the Mg powder during ball milling.

Catalytic effects of subsurface carbon in the chemisorption of hydrogen on a Mg(0001) surface: an ab-initio study

Ab initio density functional theory (DFT) calculations are performed to explore possible catalytic effects on the dissociative chemisorption of hydrogen on a Mg(0001) surface when carbon is incorporated into Mg materials. The computational results imply that a C atom located initially on a Mg(0001) surface can migrate into the subsurface and occupy an fcc interstitial site, with charge transfer to the C atom from neighboring Mg atoms. The effect of subsurface C on the dissociation of H2 on the Mg(0001) surface is found to be relatively marginal: a perfect sublayer of interstitial C is calculated to lower the barrier by 0.16 eV compared with that on a pure Mg(0001) surface. Further calculations reveal, however, that sublayer C may have a significant effect in enhancing the diffusion of atomic hydrogen into the sublayers through fcc channels. This contributes new physical understanding toward rationalizing the experimentally observed improvement in absorption kinetics of H2 when graphite or single walled carbon nanotubes (SWCNT) are introduced into the Mg powder during ball milling.

Van der Waals-corrected density functional theory : benchmarking for hydrogen–nanotube and nanotube–nanotube interactions

Density functional theory (DFT) is a powerful approach to electronic structure calculations in extended systems, but suffers currently from inadequate incorporation of long-range dispersion, or Van der Waals (VdW) interactions. VdW-corrected DFT is tested for interactions involving molecular hydrogen, graphite, single-walled carbon nanotubes (SWCNTs), and SWCNT bundles. The energy correction, based on an empirical London dispersion term with a damping function at short range, allows a reasonable physisorption energy and equilibrium distance to be obtained for H2 on a model graphite surface. The VdW-corrected DFT calculation for an (8, 8) nanotube bundle reproduces accurately the experimental lattice constant. For H2 inside or outside an (8, 8) SWCNT, we find the binding energies are respectively higher and lower than that on a graphite surface, correctly predicting the well known curvature effect. We conclude that the VdW correction is a very effective method for implementing DFT calculations, allowing a reliable description of both short-range chemical bonding and long-range dispersive interactions. The method will find powerful applications in areas of SWCNT research where empirical potential functions either have not been developed, or do not capture the necessary range of both dispersion and bonding interactions.

Structure character in small-carbon-cluster deposition on diamond surface

Experimentally, hydrogen-free diamond-like carbon (DLC) films were assembled by means of pulsed laser deposition (PLD), where energetic small-carbon-clusters were deposited on the substrate. In this paper, the chemisorption of energetic C2 and C10 clusters on diamond (001)-( 2×1) surface was investigated by molecular dynamics simulation. The influence of cluster size and the impact energy on the structure character of the deposited clusters is mainly addressed. The impact energy was varied from a few tens eV to 100 eV. The chemisorption of C10 was found to occur only when its incident energy is above a threshold value ( E th). While, the C2 cluster was easily to adsorb on the surface even at much lower incident energy. With increasing the impact energy, the structures of the deposited C2 and C10 are different from the free clusters. Finally, the growth of films synthesized by energetic C2 and C10 clusters were simulated. The statistics indicate the C2 cluster has high probability of adsorption and films assembled of C2 present slightly higher SP3 fraction than that of C10-films, especially at higher impact energy and lower substrate temperature. Our result supports the experimental findings. Moreover, the simulation underlines the deposition mechanism at atomic scale.

Children exposure assessment to ultrafine particles and black carbon: The role of transport and cooking activities

An accurate evaluation of the airborne particle dose-response relationship requires detailed measurements of the actual particle concentration levels that people are exposed to, in every microenvironment in which they reside. The aim of this work was to perform an exposure assessment of children in relation to two different aerosol species: ultrafine particles (UFPs) and black carbon (BC). To this purpose, personal exposure measurements, in terms of UFP and BC concentrations, were performed on 103 children aged 8-11 years (10.1 ± 1.1 years) using hand-held particle counters and aethalometers. Simultaneously, a time-activity diary and a portable GPS were used to determine the children’s daily time-activity pattern and estimate their inhaled dose of UFPs and BC. The median concentration to which the study population was exposed was found to be comparable to the high levels typically detected in urban traffic microenvironments, in terms of both particle number (2.2×104 part. cm-3) and BC (3.8 μg m-3) concentrations. Daily inhaled doses were also found to be relatively high and were equal to 3.35×1011 part. day-1 and 3.92×101 μg day-1 for UFPs and BC, respectively. Cooking and using transportation were recognized as the main activities contributing to overall daily exposure, when normalized according to their corresponding time contribution for UFPs and BC, respectively. Therefore, UFPs and BC could represent tracers of children exposure to particulate pollution from indoor cooking activities and transportation microenvironments, respectively.

From rights to responsibilities : reconceptualising carbon sequestration rights in Australia

Biosequestration of carbon in trees, forests and vegetation is a key method for mitigating climate change in Australia. To facilitate this, all States have enacted legislation for carbon sequestration rights, separating commercial rights in carbon from ownership of the land, trees and vegetation in which the carbon is sequestered. Ownership of carbon sequestration rights under state law is a prerequisite for the issue of carbon credits to proponents of ‘eligible sequestration offsets projects’ under the Carbon Credits (Carbon Farming Initiative) Act 2011 (Cth) (‘Carbon Farming Act’). This article examines the extent to which current State carbon sequestration rights support the offsets regime established by the Carbon Farming Act. The Commonwealth Act is concerned with allocating responsibilities to ensure the maintenance of the carbon sequestration, while the State Acts confer commercial rights in the carbon and leave the responsibilities to be allocated by private agreements. The carbon sequestration rights as defined by state laws do not confer the rights of access and management over land that a project proponent needs in order to discharge its responsibilities to maintain the carbon sequestration.

Crime and the commodification of carbon

Carbon will be the world's biggest market. Barclays was the first UK bank to set up a dedicated carbon trading desk to help clients, and Barclays Capital is the most active player in the emissions trading market having traded 300 million tonnes as at February 2007. (Barclays, 2007: 1)

Acute illness is a risk factor for impaired respiratory function during nurse-administered procedural sedation and analgesia in the cardiac catheterization laboratory

Impaired respiratory function (IRF) during procedural sedation and analgesia (PSA) poses considerable risk to patient safety as it can lead to inadequate oxygenation and ventilation. Risk factors that can be screened prior to the procedure have not been identified for the cardiac catheterization laboratory (CCL).

The Australian clean energy package and the law of the world trade organisation : an analysis of compliance issues

This thesis is a study of whether the Australian Clean Energy Package complies with the rules of the World Trade Organization. It examines the legal framework for the Australian carbon pricing mechanism and related arrangements, using World Trade Organization law as the framework for analysis. In doing so, this thesis deconstructs the Clean Energy Package by considering the legal properties of eligible emissions units, the assistance measures introduced by the Package and the liabilities created by the carbon pricing mechanism.

Letter : anxiety score as a risk factor for radial artery vasospasm during radial interventions : a pilot study

I read with interest the article in Angiology that determined the role of anxiety level on radial artery spasm during transradial coronary angiography.1 As the importance of conducting more randomised controlled trials using anxiolytics to define the relation between anxiety and vasospasm was noted by the authors, I offer the following insights for investigators to consider when conducting such research. While previous research has already identified that moderate procedural sedation and opioid analgesia reduces the incidence of vasospasm,2 the identification of risk factors in the present study is hypothesis generating as to how outcomes might be even further improved. It is possible that selectively applying either even more intensive sedation and analgesia or complementary non-pharmacological stress-reducing therapies, such as music therapy or visualisation and attentive behaviour, to patients ‘at-risk’ of vasospasm (women and those with high levels of anxiety prior to the procedure) might lead to even better patient outcomes...