Elementary structural building blocks encountered in silicon surface reconstructions

Driven by the reduction of dangling bonds and the minimization of surface stress, reconstruction of silicon surfaces leads to a striking diversity of outcomes. Despite this variety even very elaborate structures are generally comprised of a small number of structural building blocks. We here identify important elementary building blocks and discuss their integration into the structural models as well as their impact on the electronic structure of the surface

Excitonic effects in solids described by time-dependent density functional theory

Starting from the many-body Bethe-Salpeter equation we derive an exchange-correlation kernel $f_{xc}$ that reproduces excitonic effects in bulk materials within time-dependent density functional theory. The resulting $f_{xc}$ accounts for both self-energy corrections and the electron-hole interaction. It is {\em static}, {\em non-local} and has a long-range Coulomb tail. Taking the example of bulk silicon, we show that the $- \alpha / q^2$ divergency is crucial and can, in the case of continuum excitons, even be sufficient for reproducing the excitonic effects and yielding excellent agreement between the calculated and the experimental absorption spectrum.Comment: 6 pages, 1 figur

Antibacterial β-Glucan/Zinc Oxide Nanocomposite Films for Wound Healing

Advanced antimicrobial biomaterials for wound healing applications are an active field of research for their potential in addressing severe and infected wounds and overcoming the threat of antimicrobial resistance. Beta-glucans have been used in the preparation of these materials for their bioactive properties, but very little progress has been made so far in producing biomedical devices entirely made of beta-glucans and in their integration with effective antimicrobial agents. In this work, a simple and eco-friendly method is used to produce flexible beta-glucan/nanostructured zinc oxide films, using glucans derived from the yeast Saccharomyces cerevisiae. The properties of the films are characterized through scanning electron microscopy, energy-dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, X-ray diffraction, infrared and UV–visible spectroscopy, thermogravimetric analysis, differential scanning calorimetry, and water absorption tests. Finally, the antibacterial properties of the nanostructured zinc oxide and of the composite films are assessed against Staphylococcus epidermidis and Escherichia coli, showing a marked effectiveness against the former. Overall, this study demonstrates how a novel bionanocomposite can be obtained towards the development of advanced wound healing devices

cetuximab induced acneiform eruption and the response to isotretinoin

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Vibrational Study of 13C-enriched C60 Crystals

The infrared (IR) spectrum of solid C60 exhibits many weak vibrational modes. Symmetry breaking due to 13C isotopes provides a possible route for optically activating IR-silent vibrational modes. Experimental spectra and a semi-empirical theory on natural abundance and 13C-enriched single crystals of C60 are presented. By comparing the experimental results with the theoretical results, we exclude this isotopic activation mechanism from the explanation for weakly active fundamentals in the spectra.Comment: Accepted for Phys. Rev. B, typeset in REVTEX v3.0 in LaTeX. Postscript file including figures is available at http://insti.physics.sunysb.edu/~mmartin/papers/c13twocol2.ps File with figures will be e-mailed by reques

Ab initio electronic structure, optical, and magneto-optical properties of MnGaAs digital ferromagnetic heterostructures

We report on a theoretical study of the electronic, optical, and magneto-optical properties of digital ferromagnetic heterostructures based on Mn delta-doped GaAs. We consider different structures corresponding to Mn contents within the range 12%-50% and we study how the system changes as a function of the doping concentration. Our first-principles approach includes the spin-orbit interaction in a fully relativistic pseudopotential scheme and the local-field effect in the description of the optical absorption. We show that Mn d-doped GaAs shares many properties with the uniformly doped Ga1-xMnxAs system, i.e., half-metallicity, similar absorption spectra, and moderate Kerr rotation angles in the visible spectral region

Supercell technique for total-energy calculations of finite charged and polar systems

We study the behavior of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method (pseudopotentials, basis set, exchange-correlation functional) unchanged, we are able to assess directly the interaction effects present in the supercell technique. We find that the supercell method gives structures and energies in almost total agreement with the results of calculations for finite systems, even for molecules with large dipole moments. We also show that the performance of finite-grid calculations can be improved by allowing a degree of aliasing in the Hartree energy, and by using a reciprocal space definition of the cutoff Coulomb interaction

Study of a Nonlocal Density scheme for electronic--structure calculations

An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure calculations of semiconductors and atoms. Calculations are carried out for diamond, silicon, silicon carbide and gallium arsenide. The lattice constants and gaps show a small improvement with respect to the LDA results. However, the corresponding corrections to the total energy of the isolated atoms are not large enough to yield a substantial improvement for the cohesive energy of solids, which remains hence overestimated as in the LDA.Comment: 4 postscript figure