Thermal rectification in carbon nanotube intramolecular junctions: Molecular dynamics calculations

We study heat conduction in (n, 0)/(2n, 0) intramolecular junctions by using molecular dynamics method. It is found that the heat conduction is asymmetric, namely, heat transports preferably in one direction. This phenomenon is also called thermal rectification. The rectification is weakly dependent on the detailed structure of connection part, but is strongly dependent on the temperature gradient. We also study the effect of the tube radius and intramolecular junction length on the rectification. Our study shows that the tensile stress can increase rectification. The physical mechanism of the rectification is explained

Electrical conductivity measured in atomic carbon chains

The first electrical conductivity measurements of monoatomic carbon chains are reported in this study. The chains were obtained by unraveling carbon atoms from graphene ribbons while an electrical current flowed through the ribbon and, successively, through the chain. The formation of the chains was accompanied by a characteristic drop in the electrical conductivity. The conductivity of carbon chains was much lower than previously predicted for ideal chains. First-principles calculations using both density functional and many-body perturbation theory show that strain in the chains determines the conductivity in a decisive way. Indeed, carbon chains are always under varying non-zero strain that transforms its atomic structure from cumulene to polyyne configuration, thus inducing a tunable band gap. The modified electronic structure and the characteristics of the contact to the graphitic periphery explain the low conductivity of the locally constrained carbon chain.Comment: 21 pages, 9 figure

Strain Modulated Superlattices in Graphene

Strain engineering of graphene takes advantage of one of the most dramatic responses of Dirac electrons enabling their manipulation via strain-induced pseudo-magnetic fields. Numerous theoretically proposed devices, such as resonant cavities and valley filters, as well as novel phenomena, such as snake states, could potentially be enabled via this effect. These proposals, however, require strong, spatially oscillating magnetic fields while to date only the generation and effects of pseudo-gauge fields which vary at a length scale much larger than the magnetic length have been reported. Here we create a periodic pseudo-gauge field profile using periodic strain that varies at the length scale comparable to the magnetic length and study its effects on Dirac electrons. A periodic strain profile is achieved by pulling on graphene with extreme (>10%) strain and forming nanoscale ripples, akin to a plastic wrap pulled taut at its edges. Combining scanning tunneling microscopy and atomistic calculations, we find that spatially oscillating strain results in a new quantization different from the familiar Landau quantization observed in previous studies. We also find that graphene ripples are characterized by large variations in carbon-carbon bond length, directly impacting the electronic coupling between atoms, which within a single ripple can be as different as in two different materials. The result is a single graphene sheet that effectively acts as an electronic superlattice. Our results thus also establish a novel approach to synthesize an effective 2D lateral heterostructure - by periodic modulation of lattice strain.Comment: 18 pages, 5 figures and supplementary informatio

Issues for the Next Generation of Galaxy Surveys

I argue that the weight of the available evidence favours the conclusions that galaxies are unbiased tracers of mass, the mean mass density (excluding a cosmological constant or its equivalent) is less than the critical Einstein-de Sitter value, and an isocurvature model for structure formation offers a viable and arguably attractive model for the early assembly of galaxies. If valid these conclusions complicate our work of adding structure formation to the standard model for cosmology, but it seems sensible to pay attention to evidence.Comment: 14 pages, 3 postscript figures, uses rspublic.st

Test of a Jastrow-type wavefunction for a trapped few-body system in one dimension

For a system with interacting quantum mechanical particles in a one-dimensional harmonic oscillator, a trial wavefunction with simple structure based on the solution of the corresponding two-particle system is suggested and tested numerically. With the inclusion of a scaling parameter for the distance between particles, at least for the very small systems tested here the ansatz gives a very good estimate of the ground state energy, with the error being of the order of ~1% of the gap to the first excited state

Anomalous Aharonov--Bohm gap oscillations in carbon nanotubes

The gap oscillations caused by a magnetic flux penetrating a carbon nanotube represent one of the most spectacular observation of the Aharonov-Bohm effect at the nano--scale. Our understanding of this effect is, however, based on the assumption that the electrons are strictly confined on the tube surface, on trajectories that are not modified by curvature effects. Using an ab-initio approach based on Density Functional Theory we show that this assumption fails at the nano-scale inducing important corrections to the physics of the Aharonov-Bohm effect. Curvature effects and electronic density spilled out of the nanotube surface are shown to break the periodicity of the gap oscillations. We predict the key phenomenological features of this anomalous Aharonov-Bohm effect in semi-conductive and metallic tubes and the existence of a large metallic phase in the low flux regime of Multi-walled nanotubes, also suggesting possible experiments to validate our results.Comment: 7 figure

Ten-year change in sedentary behaviour, moderate-to-vigorous physical activity, cardiorespiratory fitness and cardiometabolic risk: independent associations and mediation analysis.

BACKGROUND: We aimed to study the independent associations of 10-year change in sedentary behaviour (SB), moderate-to-vigorous physical activity (MVPA) and objectively measured cardiorespiratory fitness (CRF), with concurrent change in clustered cardiometabolic risk and its individual components (waist circumference, fasting glucose, high-density lipoprotein (HDL) cholesterol, triglycerides and blood pressure). We also determined whether associations were mediated by change in CRF (for SB and MVPA), waist circumference (for SB, MVPA and CRF) and dietary intake (for SB). METHODS: A population-based sample of 425 adults (age (mean±SD) 55.83±9.40; 65% men) was followed prospectively for 9.62±0.52 years. Participants self-reported SB and MVPA and performed a maximal cycle ergometer test to estimate peak oxygen uptake at baseline (2002-2004) and follow-up (2012-2014). Multiple linear regression and the product of coefficients method were used to examine independent associations and mediation effects, respectively. RESULTS: Greater increase in SB was associated with more detrimental change in clustered cardiometabolic risk, waist circumference, HDL cholesterol and triglycerides, independently of change in MVPA. Greater decrease in MVPA was associated with greater decrease in HDL cholesterol and increase in clustered cardiometabolic risk, waist circumference and fasting glucose, independent of change in SB. Greater decrease in CRF was associated with more detrimental change in clustered cardiometabolic risk and all individual components. Change in CRF mediated the associations of change in SB and MVPA with change in clustered cardiometabolic risk, waist circumference and, only for MVPA, HDL cholesterol. Change in waist circumference mediated the associations between change in CRF and change in clustered cardiometabolic risk, fasting glucose, HDL cholesterol and triglycerides. CONCLUSIONS: A combination of decreasing SB and increasing MVPA, resulting in positive change in CRF, is likely to be most beneficial towards cardiometabolic health.This work was supported by a British Heart Foundation Intermediate Basic Science Research Fellowship to KW (grant number FS/12/58/29709), the UK Medical Research Council (grant number MC_UU_12015/3) to KW, the Research Foundation Flanders (grant number G.0194.11N) and the Flemish Policy Research Centre Sport

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

Identification of Electron Donor States in N-doped Carbon Nanotubes

Nitrogen doped carbon nanotubes have been synthesized using pyrolysis and characterized by Scanning Tunneling Spectroscopy and transmission electron microscopy. The doped nanotubes are all metallic and exhibit strong electron donor states near the Fermi level. Using tight-binding and ab initio calculations, we observe that pyridine-like N structures are responsible for the metallic behavior and the prominent features near the Fermi level. These electron rich structures are the first example of n-type nanotubes, which could pave the way to real molecular hetero-junction devices.Comment: 5 pages, 4 figures, revtex, submitted to PR