Ab-initio calculation of the effect of stress on the chemical activity of graphene

Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects $\sigma$ and $\pi$ bonds and the resulting change in the chemical activity. Stress affects more strongly $\pi$ bonds that can become chemically active and bind to adsorbed species more strongly. Upon stretch, single C bonds are activated in a geometry mixing $120^{o}$ and $90^{o}$; an intermediate state between $sp^{2}$ and $sp^{3}$ bonding. We use ab-initio density functional theory to study the adsorption of hydrogen on large clusters and 2D periodic models for graphene. The influence of the exchange-correlation functional on the adsorption energy is discussed

Prolycopene, a Naturally Occurring Stereoisomer of Lycopene

In this paper we record the observation that there occurs in the variety of tomato called "tangerine tomato" a carotenoid, prolycopene, which is an isomer of lycopene; the isomeric relationship is similar to that between lycopene and neolycopene,I and in our opinion prolycopene is to be classed as a naturally occurring neolycopene, being the first observed natural neo form of a C40-carotenoid

Strongly correlated fermions on a kagome lattice

We study a model of strongly correlated spinless fermions on a kagome lattice at 1/3 filling, with interactions described by an extended Hubbard Hamiltonian. An effective Hamiltonian in the desired strong correlation regime is derived, from which the spectral functions are calculated by means of exact diagonalization techniques. We present our numerical results with a view to discussion of possible signatures of confinement/deconfinement of fractional charges.Comment: 10 pages, 10 figure

X-ray photoelectron spectroscopy studies of non-stoichiometric superconducting NbB2+x

Polycrystalline samples of NbB2+x with nominal composition (B/Nb) = 2.0, 2.1, 2.2, 2.3, 2.4 and 2.5 were studied by X-ray photoelectron spectroscopy (XPS). The spectra revealed Nb and B oxides on the surface of the samples, mainly B2O3 and Nb2O5. After Ar ion etching the intensity of Nb and B oxides decreased. The Nb 3d5/2 and B 1s core levels associated with the chemical states (B/Nb) were identified and they do not change with etching time. The Binding Energy of the Nb 3d5/2 and B 1s core levels increase as boron content increases, suggesting a positive chemical shift in the core levels. On the other hand, analysis of Valence Band spectra showed that the contribution of the Nb 4d states slightly decreased while the contribution of the B 2p(pi) states increased as the boron content increased. As a consequence, the electronic and superconducting properties were substantially modified, in good agreement with band-structure calculations.Comment: 10 pages, 7 figures, 1 tabl

Dielectric properties and lattice dynamics of alpha-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddeleyite-type TiO2

Dielectric tensor and lattice dynamics of alpha-PbO2-type TiO2 have been investigated using the density functional perturbation theory, with a focus on responses of the vibrational frequencies to pressure. The calculated Raman spectra under different pressures are in good agreement with available experimental results and the symmetry assignments of the Raman peaks of alpha-PbO2-type TiO2 are given for the first time. In addition, we identified two anomalously IR-active soft phonon modes, B1u and B3u, respectively, around 200 cm-1 which have not been observed in high pressure experiments. Comparison of the phonon dispersions at 0 and 10 GPa reveals that softening of phonon modes also occurs for the zone-boundary modes. The B1u and B3u modes play an important role in transformation from the alpha-PbO2-type phase to baddeleyite phase. The significant relaxations of the oxygen atoms from the Ti4 plane in the Ti2O2Ti2 complex of the baddeleyite phase are directly correlated to the oxygen displacements along the directions given by the eigenvectors of the soft B1u and B3u modes in the alpha-PbO2-type phase.Comment: 8 pages, 9 figure

Structural motifs of biomolecules

Biomolecular structures are assemblies of emergent anisotropic building modules such as uniaxial helices or biaxial strands. We provide an approach to understanding a marginally compact phase of matter that is occupied by proteins and DNA. This phase, which is in some respects analogous to the liquid crystal phase for chain molecules, stabilizes a range of shapes that can be obtained by sequence-independent interactions occurring intra- and intermolecularly between polymeric molecules. We present a singularityfree self-interaction for a tube in the continuum limit and show that this results in the tube being positioned in the marginally compact phase. Our work provides a unified framework for understanding the building blocks of biomolecules.Comment: 13 pages, 5 figure

On the variability of return periods of European winter precipitation extremes over the last five centuries

International audienceWe investigate the changes of extreme European winter (December?February) precipitation over the last half millennium and show for various European regions that return periods of extremely wet and dry winters are subject to significant changes both before and after the onset of anthropogenic influences. Additionally, we examine the spatial pattern of the changes of the extremes covering the last 300 years where data quality is sufficient. Over central and eastern Europe dry winters occurred more frequently during the 18th and the second part of the 19th century relative to 1951?2000. Dry winters were less frequent during both the 18th and 19th century over the British Isles and the Mediterranean. Wet winters have been less abundant during the last three centuries compared to 1951?2000 except during the early 18th century in central Europe. Although winter precipitation extremes are affected by climate change, no obvious connection of these changes was found to solar, volcanic or anthropogenic forcing. However, physically meaningful interpretation with atmospheric circulation changes was possible

Realizing Colloidal Artificial Ice on Arrays of Optical Traps

We demonstrate how a colloidal version of artificial ice can be realized on optical trap lattices. Using numerical simulations, we show that this system obeys the ice rules and that for strong colloid-colloid interactions, an ordered ground state appears. We show that the ice rule ordering can occur for systems with as few as twenty-four traps and that the ordering transition can be observed at constant temperature by varying the barrier strength of the traps.Comment: 4 pages, 3 postscript figures; version to appear in Phys. Rev. Let

Impurity induced spin-orbit coupling in graphene

We study the effect of impurities in inducing spin-orbit coupling in graphene. We show that the sp3 distortion induced by an impurity can lead to a large increase in the spin-orbit coupling with a value comparable to the one found in diamond and other zinc-blende semiconductors. The spin-flip scattering produced by the impurity leads to spin scattering lengths of the order found in recent experiments. Our results indicate that the spin-orbit coupling can be controlled via the impurity coverage.Comment: 4 pages, 6 figure

Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations

Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can survives only at very low concentrations of hydrogen (single-atom regime) whereas hydrogen pairs with optimized structure are usually nonmagnetic. Chemisorption energy as a function of hydrogen concentration is calculated, as well as energy barriers for hydrogen binding and release. The results confirm that graphene can be perspective material for hydrogen storage. Difference between hydrogenation of graphene, nanotubes, and bulk graphite is discussed.Comment: 8 pages 8 figures (accepted to Phys. Rev. B