Silicon and III-V compound nanotubes: structural and electronic properties

Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V compounds. Starting from precursor graphene-like structures we investigated the stability, energetics and electronic structure of zigzag and armchair tubes using first-principles pseudopotential plane wave method and finite temperature ab-initio molecular dynamics calculations. We showed that (n,0) zigzag and (n,n) armchair nanotubes of silicon having n > 6 are stable but those with n < 6 can be stabilized by internal or external adsorption of transition metal elements. Some of these tubes have magnetic ground state leading to spintronic properties. We also examined the stability of nanotubes under radial and axial deformation. Owing to the weakness of radial restoring force, stable Si nanotubes are radially soft. Undeformed zigzag nanotubes are found to be metallic for 6 < n < 11 due to curvature effect; but a gap starts to open for n > 12. Furthermore, we identified stable tubular structures formed by stacking of Si polygons. We found AlP, GaAs, and GaN (8,0) single-wall nanotubes stable and semiconducting. Our results are compared with those of single-wall carbon nanotubes.Comment: 11 pages, 10 figure

Magnetization profile for impurities in graphene nanoribbons

The magnetic properties of graphene-related materials and in particular the spin-polarised edge states predicted for pristine graphene nanoribbons (GNRs) with certain edge geometries have received much attention recently due to a range of possible technological applications. However, the magnetic properties of pristine GNRs are not predicted to be particularly robust in the presence of edge disorder. In this work, we examine the magnetic properties of GNRs doped with transition-metal atoms using a combination of mean-field Hubbard and Density Functional Theory techniques. The effect of impurity location on the magnetic moment of such dopants in GNRs is investigated for the two principal GNR edge geometries - armchair and zigzag. Moment profiles are calculated across the width of the ribbon for both substitutional and adsorbed impurities and regular features are observed for zigzag-edged GNRs in particular. Unlike the case of edge-state induced magnetisation, the moments of magnetic impurities embedded in GNRs are found to be particularly stable in the presence of edge disorder. Our results suggest that the magnetic properties of transition-metal doped GNRs are far more robust than those with moments arising intrinsically due to edge geometry.Comment: submitte

Non-collinear coupling between magnetic adatoms in carbon nanotubes

The long range character of the exchange coupling between localized magnetic moments indirectly mediated by the conduction electrons of metallic hosts often plays a significant role in determining the magnetic order of low-dimensional structures. In addition to this indirect coupling, here we show that the direct exchange interaction that arises when the moments are not too far apart may induce a non-collinear magnetic order that cannot be characterized by a Heisenberg-like interaction between the magnetic moments. We argue that this effect can be manipulated to control the magnetization alignment of magnetic dimers adsorbed to the walls of carbon nanotubes.Comment: 13 pages, 5 figures, submitted to PR

Impurity segregation in graphene nanoribbons

The electronic properties of low-dimensional materials can be engineered by doping, but in the case of graphene nanoribbons (GNR) the proximity of two symmetry-breaking edges introduces an additional dependence on the location of an impurity across the width of the ribbon. This introduces energetically favorable locations for impurities, leading to a degree of spatial segregation in the impurity concentration. We develop a simple model to calculate the change in energy of a GNR system with an arbitrary impurity as that impurity is moved across the ribbon and validate its findings by comparison with ab initio calculations. Although our results agree with previous works predicting the dominance of edge disorder in GNR, we argue that the distribution of adsorbed impurities across a ribbon may be controllable by external factors, namely an applied electric field. We propose that this control over impurity segregation may allow manipulation and fine-tuning of the magnetic and transport properties of GNRs.Comment: 5 pages, 4 figures, submitte

In vivo cranial bone strain and bite force in the agamid lizard Uromastyx geyri

In vivo bone strain data are the most direct evidence of deformation and strain regimes in the vertebrate cranium during feeding and can provide important insights into skull morphology. Strain data have been collected during feeding across a wide range of mammals; in contrast, in vivo cranial bone strain data have been collected from few sauropsid taxa. Here we present bone strain data recorded from the jugal of the herbivorous agamid lizard Uromastyx geyri along with simultaneously recorded bite force. Principal and shear strain magnitudes in Uromastyx geyri were lower than cranial bone strains recorded in Alligator mississippiensis, but higher than those reported from herbivorous mammals. Our results suggest that variations in principal strain orientations in the facial skeleton are largely due to differences in feeding behavior and bite location, whereas food type has little impact on strain orientations. Furthermore, mean principal strain orientations differ between male and female Uromastyx during feeding, potentially because of sexual dimorphism in skull morphology

Tailoring Graphene with Metals on Top

We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive to whether graphene is doped with alkali or transition metals. We estimate the the charge transfer from a single layer of Potassium on top of graphene in terms of the local charging energy of the graphene sheet. The coating of graphene with a non-magnetic layer of Palladium, on the other hand, can lead to a magnetic instability in coated graphene due to the hybridization between the transition-metal and the carbon orbitals.Comment: 5 pages, 4 figure

Employee satisfaction and use of flexible working arrangements

This article considers the impact of flexible working arrangements (FWAs), using the British Household Panel Survey and Understanding Society, 2001–10/11. Results of panel logit, ANCOVA and change-score analysis are indicative of positive impacts from use of a number of FWAs, including homeworking having positive effects for men and women on job and leisure satisfaction. However, findings reveal gaps in availability and use of FWAs, and highlight the gendered nature of flexible employment. Flexi-time, the most common FWA among men, has positive effects as it facilitates management of household responsibilities while maintaining full-time employment. Part-time and homeworking are also positive, consistent with men using FWAs with a greater degree of choice. Women more often are constrained in their use of FWAs, often into working reduced hours. Consequently, FWAs have negative impacts for some women, on job (part-time when used for extended periods, flexi-time), leisure (job-share, flexi-time) and life satisfaction (job-share)

Evolution of Trapped vs. Main Liquids during Crystallization of Northwest Africa 773 Olivine Cumulate.

第2回極域科学シンポジウム/第34回南極隕石シンポジウム 11月18日（金） 国立国語研究所 2階講