Optical excitations of Peierls-Mott insulators with bond disorder

The density-matrix renormalization group (DMRG) is employed to calculate optical properties of the half-filled Hubbard model with nearest-neighbor interactions. In order to model the optical excitations of oligoenes, a Peierls dimerization is included whose strength for the single bonds may fluctuate. Systems with up to 100 electrons are investigated, their wave functions are analyzed, and relevant length-scales for the low-lying optical excitations are identified. The presented approach provides a concise picture for the size dependence of the optical absorption in oligoenes.Comment: 12 pages, 13 figures, submitted to Phys. Rev.

Dynamics of Quasi-ordered Structure in a Regio-regulated pi-Conjugated Polymer:Poly(4-methylthiazole-2,5-diyl)

Dynamics of regio-regulated Poly(4-methylthiazole-2,5-diyl) [HH-P4MeTz] was inves tigated by solid-state 1H, 2D, 13C NMR spectroscopies, and differential scanning calorimetry(DSC) measurements. DSC, 2D quadrupolar echo NMR, 13C cross-polarization and magic-angle spinning(CPMAS) NMR, and 2D spin-echo(2DSE) CPMAS NMR spectroscopy suggest existence of a quasi-ordered phase in which backbone twists take place with weakened pi-stackings. Two-dimensional exchange 2D NMR(2DEX) detected slow dynamics with a rate of an order of 10^2Hz for the CD_3 group in d_3-HH-P4MeTz at 288K. The frequency dependence of proton longitudinal relaxation rate at 288K shows a omega^-1/2 dependence, which is due to the one-dimensional diffusion-like motion of backbone conformational modulation waves. The diffusion rate was estimated as 3+/-2 GHz, which was approximately 10^7 times larger than that estimated by 2DEX NMR measurements. These results suggest that there exists anomalous dispersion of modulation waves in HH-P4MeTz. The one-dimensional group velocity of the wave packet is responsible for the behavior of proton longitudinal relaxation time. On the other hand, the 2DEX NMR is sensitive to phase velocity of the nutation of methyl groups that is associated with backbone twists. From proton T_1 and T_2 measurements, the activation energy was estimated as 2.9 and 3.4 kcal/mol, respectively. These were in agreement with 3.0 kcal/mol determined by Moller-Plesset(MP2) molecular orbital(MO) calculation. We also performed chemical shielding calculation of the methyl-carbon in order to understand chemical shift tensor behavior, leading to the fact that a quasi-ordered phase coexist with the crystalline phase.Comment: 14 pages, 11 figures, to appear in Phys.Rev.

Excitons in one-dimensional Mott insulators

We employ dynamical density-matrix renormalization group (DDMRG) and field-theory methods to determine the frequency-dependent optical conductivity in one-dimensional extended, half-filled Hubbard models. The field-theory approach is applicable to the regime of `small' Mott gaps which is the most difficult to access by DDMRG. For very large Mott gaps the DDMRG recovers analytical results obtained previously by means of strong-coupling techniques. We focus on exciton formation at energies below the onset of the absorption continuum. As a consequence of spin-charge separation, these Mott-Hubbard excitons are bound states of spinless, charged excitations (`holon-antiholon' pairs). We also determine exciton binding energies and sizes. In contrast to simple band insulators, we observe that excitons exist in the Mott-insulating phase only for a sufficiently strong intersite Coulomb repulsion. Furthermore, our results show that the exciton binding energy and size are not related in a simple way to the strength of the Coulomb interaction.Comment: 15 pages, 6 eps figures, corrected typos in labels of figures 4,5, and

Photoemission Spectroscopy and Atomic Force Microscopy Investigation of Vapor Phase Co-Deposited Silver/Poly(3-hexylthiophene) Composites

Nanocomposite matrices of silver/poly(3-hexylthiophene) (P3HT) were prepared in ultrahigh vacuum through vapor-phase co-deposition. Change in microstructure, chemical nature and electronic properties with increasing filler (Ag) content were investigated using in-situ XPS and UPS, and ambient AFM. At least two chemical binding states occur between Ag nanoparticles and sulfur in P3HT at the immediate contact layer but no evidence of interaction between Ag and carbon (in P3HT) was found. AFM images reveal a change in Ag nanoparticles size with concentration which modifies the microstructure and the average roughness of the surface. Under co-deposition, P3HT largely retains its conjugated structures, which is evidenced by the similar XPS and UPS spectra to those of P3HT films deposited on other substrates. We demonstrate here that the magnitude of the barrier height for hole injection and the position of the highest occupied band edge (HOB) with respect to the Fermi level of Ag can be controlled and changed by adjusting the metal (Ag) content in the composite. Furthermore, UPS reveals distinct features related to the C 2p (Sigma states) in the 5-12 eV regions, indicating the presence of ordered P3HT which is different from solution processed films.Comment: Scudier and Wei provided equal contributio

Classification of Sharks in the Egyptian Mediterranean Waters Using Morphological and DNA Barcoding Approaches

The identification of species constitutes the first basic step in phylogenetic studies, biodiversity monitoring and conservation. DNA barcoding, i.e. the sequencing of a short standardized region of DNA, has been proposed as a new tool for animal species identification. The present study provides an update on the composition of shark in the Egyptian Mediterranean waters off Alexandria, since the latest study to date was performed 30 years ago, DNA barcoding was used in addition to classical taxonomical methodologies. Thus, 51 specimen were DNA barcoded for a 667 bp region of the mitochondrial COI gene. Although DNA barcoding aims at developing species identification systems, some phylogenetic signals were apparent in the data. In the neighbor-joining tree, 8 major clusters were apparent, each of them containing individuals belonging to the same species, and most with 100% bootstrap value. This study is the first to our knowledge to use DNA barcoding of the mitochondrial COI gene in order to confirm the presence of species Squalus acanthias, Oxynotus centrina, Squatina squatina, Scyliorhinus canicula, Scyliorhinus stellaris, Mustelus mustelus, Mustelus punctulatus and Carcharhinus altimus in the Egyptian Mediterranean waters. Finally, our study is the starting point of a new barcoding database concerning shark composition in the Egyptian Mediterranean waters (Barcoding of Egyptian Mediterranean Sharks [BEMS], http://www.boldsystems.org/views/projectlist.php?&#Barcoding%20Fish%20%28FishBOL%29)

Synthesis and in situ FTIRS characterization of conducting polymers obtained from aminobenzoic acid isomers at platinum electrodes

The electrochemical homo-polymerization of o-, m- and p-aminobenzoic acids has been performed on Pt electrodes in perchloric acid aqueous medium by cyclic scanning of the potential. Different limit potentials were employed to obtain thin polymeric films. When the switching potential was extended beyond the respective monomer oxidation peak, a rather degraded material was obtained. In situ FTIR spectroscopy has been used to characterize the redox response of films synthesized at the lower potential limits. Characteristic absorption features related with benzenoid and quinoid rings and different types of C–N bonds suggest the presence of redox processes similar to those undergone by the parent compound polyaniline. In addition, the existence of a chemical interaction between –COOH and –NH– groups in the reduced state of the three homopolymers studied can be suggested. Carbon dioxide has been detected at potentials higher than 1.0 V (RHE) irrespective of the polymeric material, thus indicating its degradation.Ministerio de Ciencia y Tecnología (MAT2001-1007) (MAT2004-01479); Generalitat Valenciana (Grupos04/75

N1s electron binding energies of CN\u3csub\u3eX\u3c/sub\u3e thin films grown by magnetron sputtering at different temperature

Carbon nitride thin films deposited using dc unbalanced magnetron sputtering system have been analyzed by X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR) and Raman spectroscopy. The XPS data show that N1s binding states depend on substrate temperature Ts, in which the peak at 400.0 eV increases with Ts, whereas the peak at 398.3 eV decreases with Ts slightly. On the basis of XPS, FTIR and Raman spectra, the assignment of N1s electron binding energies was made. The peak at 400.0 eV is attributed to N atoms bonded to sp2 coordinated C atoms. The peak at 398.3 eV is attributed to N atoms bonded to sp3 coordinated C atoms as well as N≡C bonds