A wave-mechanical treatment of the Mills-Nixon effect

The Mills-Nixon effect has been examined by a very simple wave-mechanical treatment. This has led to the conclusion that the effect of saturated side rings upon the ratio of the coefficients of the wave-functions of the two Kekulé structures is relatively small, being not more than about 6 per cent., and that the benzene ring retains the greater part of its stabilising resonance energy. Nevertheless, making the reasonable assumption that the ratio of the activation energies, for reaction as either one of the two Kekulé structures, depends upon the square of the ratio of coefficients, it is possible to account for the experimental facts. The effect which bending two valencies has upon the angles between the other valencies projecting from the benzene ring is found to be very small

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

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

The importance of electron-electron interactions in the RKKY coupling in graphene

We show that the carrier-mediated exchange interaction, the so-called RKKY coupling, between two magnetic impurity moments in graphene is significantly modified in the presence of electron-electron interactions. Using the mean-field approximation of the Hubbard-$U$ model we show that the $(1+\cos(2{\bf k}_D\cdot {\bf R})$-oscillations present in the bulk for non-interacting electrons disappear and the power-law decay becomes more long ranged with increasing electron interactions. In zigzag graphene nanoribbons the effects are even larger with any finite $U$ rendering the long-distance RKKY coupling distance independent. Comparing our mean-field results with first-principles results we also extract a surprisingly large value of $U$ indicating that graphene is very close to an antiferromagnetic instability.Comment: 4 pages, 3 figure

Ionic Binding in a Susy Background

From string theory and the observation of a positive vacuum energy in our universe it seems inevitable that there will eventually be a phase transition to an exactly supersymmetric (susy) universe. In this phase there will be an effective weakening of the Pauli principle due to fermi-bose degeneracy. As a consequence molecular binding will be significantly affected. We make some general comments on susy molecules and perform a variational principle estimate of ionic binding energies.Comment: published version, 14 page

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

The possibility of measuring intrinsic electronic correlations in graphene using a d-wave contact Josephson junction

While not widely recognized, electronic correlations might play an important role in graphene. Indeed, Pauling's resonance valence bond (RVB) theory for the pp-bonded planar organic molecules, of which graphene is the infinite extension, already established the importance of the nearest neighbor spin-singlet bond (SB) state in these materials. However, despite the recent growth of interest in graphene, there is still no quantitative estimate of the effects of Coulomb repulsion in either undoped or doped graphene. Here we use a tight-binding Bogoliubov-de Gennes (TB BdG) formalism to show that in unconventional d-wave contact graphene Josephson junctions the intrinsic SB correlations are strongly enhanced. We show on a striking effect of the SB correlations in both proximity effect and Josephson current as well as establishing a 1/(T-T_c) functional dependence for the superconducting decay length. Here T_c is the superconducting transition temperature for the intrinsic SB correlations, which depends on both the effects of Coulomb repulsion and the doping level. We therefore propose that d-wave contact graphene Josephson junctions will provide a promising experimental system for the measurement of the effective strength of intrinsic SB correlations in graphene.Comment: 4 pages, 4 figure

The effect of nearest neighbor spin-singlet correlations in conventional graphene SNS Josephson junctions

Using the self-consistent tight-binding Bogoliubov-de Gennes formalism we have studied the effect of nearest neighbor spin-singlet bond (SB) correlations on Josephson coupling and proximity effect in graphene SNS Josephson junctions with conventional s-wave superconducting contacts. Despite the s-wave superconducting state in the contacts, the SB pairing state inside the junction has d-wave symmetry and clean, sharp interface junctions resemble a 'bulk-meets-bulk' situation with very little interaction between the two different superconducting states. In fact, due to a finite-size suppression of the superconducting state, a stronger SB coupling constant than in the bulk is needed in order to achieve SB pairing in a junction. For both short clean zigzag and armchair junctions a d-wave state that has a zero Josephson coupling to the s-wave state is chosen and therefore the Josephson current decreases when a SB pairing state develops in these junctions. In more realistic junctions, with smoother doping profiles and atomic scale disorder at the interfaces, it is possible to achieve some coupling between the contact s-wave state and the SB d-wave states. In addition, by breaking the appropriate lattice symmetry at the interface in order to induce another d-wave state, a non-zero Josephson coupling can be achieved which leads to a substantial increase in the Josephson current. We also report on the LDOS of the junctions and on a lack of zero energy states at interfaces despite the unconventional order parameters, which we attribute to the near degeneracy of the two d-wave solutions and their mixing at a general interface.Comment: 13 pages, 9 figures. Typos correcte

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equation for neutral and ionic solutions, respectively. In the present work solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented to the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of a ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency, and allow for the treatment of different boundary conditions, as for example surface systems. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes