In-plane optical anisotropy in GaAsN/GaAs single-quantum well investigated by reflectance-difference spectroscopy

The interface properties of GaNxAs1-x/GaAs single-quantum well is investigated at 80 K by reflectance difference spectroscopy. Strong in-plane optical anisotropies (IPOA) are observed. Numerical calculations based on a 4 band K . P Hamiltonian are performed to analyze the origin of the optical anisotropy. It is found that the IPOA can be mainly attributed to anisotropic strain effect, which increases with the concentration of nitrogen. The origin of the strain component epsilon(xy) is also discussed.

1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES FOR BAND STRUCTURES OF SI AND GAAS

We have applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Good agreements of the calculated excitation energies and fundamental energy gaps with the experimental band structures were achieved. We obtained the calculated fundamental gaps of Si and GaAs to be 1.22 and 1.42 eV in comparison to the experimental values of 1.17 and 1.52 eV, respectively. Ab initio pseudopotential method has been used to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies.

2-DELTA-FUNCTION GENERALIZED PLASMA POLE MODEL FOR 1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES IN MANY-ELECTRON SYSTEMS

To evaluate the dynamical effects of the screened interaction in the calculations of quasiparticle energies in many-electron systems a two-delta-function generalized plasma pole model (GPP) is introduced to simulate the dynamical dielectric function. The usual single delta-function GPP model has the drawback of over simplifications and for the crystals without the center of symmetry is inappropriate to describe the finite frequency behavior for dielectric function matrices. The discrete frequency summation method requires too much computation to achieve converged results since ab initio calculations of dielectric function matrices are to be carried out for many different frequencies. The two-delta GPP model is an optimization of the two approaches. We analyze the two-delta GPP model and propose a method to determine from the first principle calculations the amplitudes and effective frequencies of these delta-functions. Analytical solutions are found for the second order equations for the parameter matrices entering the model. This enables realistic applications of the method to the first principle quasiparticle calculations and makes the calculations truly adjustable parameter free.

Charged and strange hadron elliptic flow in Cu plus Cu collisions at root s(NN)=62.4 and 200 GeV

We present the results of an elliptic flow, v(2), analysis of Cu + Cu collisions recorded with the solenoidal tracker detector (STAR) at the BNL Relativistic Heavy Ion Collider at root s(NN) = 62.4 and 200 GeV. Elliptic flow as a function of transverse momentum, v(2)(p(T)), is reported for different collision centralities for charged hadrons h(+/-) and strangeness-ontaining hadrons K-S(0), Lambda, Xi, and phi in the midrapidity region vertical bar eta vertical bar < 1.0. Significant reduction in systematic uncertainty of the measurement due to nonflow effects has been achieved by correlating particles at midrapidity, vertical bar eta vertical bar < 1.0, with those at forward rapidity, 2.5 < vertical bar eta vertical bar < 4.0. We also present azimuthal correlations in p + p collisions at root s = 200 GeV to help in estimating nonflow effects. To study the system-size dependence of elliptic flow, we present a detailed comparison with previously published results from Au + Au collisions at root s(NN) = 200 GeV. We observe that v(2)(p(T)) of strange hadrons has similar scaling properties as were first observed in Au + Au collisions, that is, (i) at low transverse momenta, p(T) < 2 GeV/c, v(2) scales with transverse kinetic energy, m(T) - m, and (ii) at intermediate p(T), 2 < p(T) < 4 GeV/c, it scales with the number of constituent quarks, n(q.) We have found that ideal hydrodynamic calculations fail to reproduce the centrality dependence of v(2)(p(T)) for K-S(0) and Lambda. Eccentricity scaled v(2) values, v(2)/epsilon, are larger in more central collisions, suggesting stronger collective flow develops in more central collisions. The comparison with Au + Au collisions, which go further in density, shows that v(2)/epsilon depends on the system size, that is, the number of participants N-part. This indicates that the ideal hydrodynamic limit is not reached in Cu + Cu collisions, presumably because the assumption of thermalization is not attained.

Isospin-dependent pairing interaction from nuclear matter calculations

The isospin dependence of the effective pairing interaction is discussed on the basis of the Bardeen, Cooper, and Schrieffer theory of superfluid asymmetric nuclear matter. It is shown that the energy gap, calculated within the mean field approximation in the range from symmetric nuclear matter to pure neutron matter, is not linearly dependent on the symmetry parameter owing to the nonlinear structure of the gap equation. Moreover, the construction of a zero-range effective pairing interaction compatible with the neutron and proton gaps in homogeneous matter is investigated, along with some recent proposals of isospin dependence tested on the nuclear data table.

Synthesis and characterization of a novel two-component organogelator based on ion-bonded discotic complex

A novel ion-bonded discotic complex was prepared from 2,3,6,7,10,11-hexakis(N,N-dimethylaminopropylaminocarbonylmethoxy)triphenylene (HDTP) and 4'-dodecyloxybiphenyl-4-carboxylic acid (DBC) by ionic self-assembly (ISA) route and characterized by Fourier transform infrared (FTIR) spectrum. We found that the complex can self-assemble into stable gels in aromatic hydrocarbons. Nanofibers with diameters of 50-130 nm were observed in the gels by transmission electron micrograph (TEM).

Chemical bond characteristics, thermal expansion property and compressibility of AR(2)O(4) (A = Ca, Sr, Ba; R = rare earths)

Theoretical researches were performed on the CaFe2O4-type binary rare earth oxides AR(2)O(4) (A = Ca, Sr, Ba; R = rare earths) by using chemical bond theory of dielectric description. The chemical bond properties of these crystals were explored, and then the thermal expansion property and compressibility were studied. The theoretical values of linear thermal expansion coefficient (LTEC) and bulk modulus were presented. The calculations revealed that the LTECs and the bulk moduli do have linear relationship with the ionic radii of the rare earths. In the cases of Sc and Y, both the LTEC and bulk modulus values are larger than the lanthanide series. We attribute this to the difference in the electronic configuration between Sc (Y) and lanthanide series. For SrY2O4 and BaY2O4 crystals, the theoretical values of LTEC and bulk modulus agree well with experimental ones.

Five supramolecular compounds of water-soluble sulfonylcalix[4]arenetetrasulfonate showing two calixarene conformations

Five new compounds of sulfonylcalix[4]arenetetrasulfonate (SC4AS), [H7Na(H2O)(3)(SC4AS)(phen)(5)](H2O)(11.9) (1), [H6Mn(H2O)(4)(SC4AS)(phen)(5)] (H2O)(12.7) (2), [Cu-4(SC4AS) (phen)(6)] (H2O)(4.5) (3), {[Cu (2)(SC4AS) (bpy)(2)][Cu(bpy)(2)(H2O)](2)} (H2O)(6.6) (4), and {[Zn-2(SC4AS) (phen)(2)][Zn(phen)(2)(H2O)(2)](2)} (H2O)(7) (5) (where phen 1,10-phenanthroline and bpy = 2,2'-bipyridine), were synthesized by a hydrothermal method and structurally determined by single crystal X-ray diffraction. The SC4AS ligand adopts partial cone conformation in compounds 1 and 2 and 1,2-alternate form in compounds 3-5. According to the structural analysis and density functional theory (DFT) calculations, we suggest that the metal can affect the conformation of SC4AS.

Why [6,6]- and 1,2-Benzal-3-N-4-O-Cyclic Phenylimidate C-60 Undergo Electrochemically Induced Retro-Addition Reactions while 1,4-Dibenzyl-2,3-Cyclic Phenylimidate C-60 Does Not? C-H center dot center dot center dot X (X = N, O) Intramolecular Interactions in Organofullerenes

The electrochemical properties of a series of structurally related fullerooxazoles, [6,6] cyclic phenylimidate C-60 (1), 1,2-benzal-3-N-4-O-cyclic phenylimidate C-60 (2), and 1,4-dibenzyl-2,3-cyclic phenylimidate C-60 (3), are described, and the spectroscopic characterizations of their anionic species are reported. The results show that compounds I and 2 undergo retro-cycloaddition reactions that lead to the formation of C-60 and C61HPh, respectively, upon two-electron-transfer reduction. However, compound 3 demonstrates much more electrochemical stability as no retro-cycloaddition reaction occurs under similar conditions. Natural bond orbital (NBO) calculations on charge distribution show there is no significant difference among the dianions of 1, 2, and 3, indicating that the electrochemical stability of 3 is unlikely to be caused by the charge distribution difference of the dianions of three compounds. Examination on the crystal structure of compound 3 reveals close contacts of the C-H group with the heteroatoms (N and O) of cyclic phenylimidate, suggesting the existence of C-H center dot center dot center dot X (X = N, O) intramolecular hydrogen bonding among the addends, which is further confirmed by NBO analysis.

Structure and identity of 4,4 '-thiobisbenzenethiol self-assembled monolayers

Self-assembled monolayers (SAMs) of 4,4'-thiobisbenzenethiol (TBBT) can be formed on Au surface spontaneously. The structural characteristics and adsorption behavior of TBBT SAMs on Au have been investigated by surface enhanced Raman scattering (SERS), electrochemical cyclic voltammetry (CV), ac impedance spectroscopy (EIS), and atomic force microscopy (AFM). It is demonstrated that TBBT adsorbed on Au by losing a H atom, forming one Au-S bond, and the other mercapto group is free at the surface of the monolayer owing to the presence of the nu(S-H) at 2513 cm(-1) and the delta(C-S-H) at 910 cm(-1) in SERS. The enhancement of the vibration of C-S (1064 cm(-1)), the aromatic C-H vibration (3044 cm(-1)), and the absence of the vibration of S-S illustrate TBBT adsorbed on Au forming a monolayer with one benzene ring tilted with respect to the Au surface. The interpretation of the observed frequencies is aided by ab initio molecular orbital (MO) calculations at the HF/6-31G* level of theory. Electrochemical CV and EIS indicate TBBT monolayers can passivate the Au effectively for its low ratio of pinhole defects (theta = 99.6%). AFM studies give details about the surface morphology. The applications of TBBT SAMs have been extensively investigated by exposure of Cu2+ ion to TBBT SAMs on Au and covalent adsorption of metal nanoparticles.

Electrogenerated chemiluminescence biosensor based on Ru(bpy)(3)(2+) and dehydrogenase immobilized in sol-gel/chitosan/poly(sodium 4-styrene sulfonate) composite material

A new electrogenerated chemiluminescence biosensor was fabricated by immobilizing ECL reagent Ru(bPY)(3)(2+) and alcohol dehydrogenase in sol-gel/chitosan/poly(sodium 4-styrene sulfonate) (PSS) organically modified composite material. The component PSS was used to immobilize ECL reagent Ru(bpy)(3)(2+) by ion-exchange, while the addition of chitosan was to prevent the cracking of conventional sol-gel-derived glasses and provide biocompatible microenvironment for alcohol dehydrogenase. Such biosensor combined enzymatic selectivity with the sensitivity of ECL detection for quantification of enzyme substrate and it was much simpler than previous double-layer design. The detection limit was 9.3 x 10(-6) M for alcohol (S/N = 3) with a linear range from 2.79 x 10(-5) to 5.78 x 10(-2) M. With ECL detection, the biosensor exhibited wide linear range, high sensitivity and good stability.

Geometries and electronic properties of AunPdm (n=1-4, m =-1, 0, 1) clusters

Possible conformers for AunPdm (n = 1-4, m = -1, 0, 1) clusters have been presented and studied by use of density functional theory. The results indicate that for n = 2, linear conformer with C-infinityv symmetry is the most stable for anion species, while for cation and neutral species, conformer with C-2v symmetry is the most stable. For n = 3, 4, conformers with C-2v symmetry (kite-shape) are energetically favored. The calculated electron affinities (EAs) and vertical detachment energies (VDEs) are in good agreement with experiments for n = 1-4. It is also interesting to note that for even n (n = 2, 4), the most stable conformers do not give the best agreement between calculated and experimental EA and VDE values, while for odd n (n = 3), the lowest energy conformer also gives the best agreement. The ionization potentials (IPs) of AunPd clusters are calculated as well.

Functionalization of an ethylene-propylene copolymer with allyl (3-isocyanate-4-tolyl) carbamate

An ethylene-propylene copolymer (EPM) was functionalized with an iso cyanate-bearing unsaturated monomer, allyl(3-isocyanate-4-tolyl) carbamate (TAI), with dicumyl peroxide as an initiator in a xylene solution. Fourier transform infrared (FTIR) was used to confirm the formation of EPM-g-TAI. The peak at 2273 cm(-1), characteristic of -NCO groups in EPM-g-TAI, revealed evidence of grafting. The grafting degree was determined with both chemical titration and FTIR. The grafting degree could be adjusted, and the maximum was over 6 wt % without any gelation. The molar mass distribution of EPM-g-TAI was narrower than that of EPM. The rheological behavior of both EPM-g-TAI and EPM was investigated with a rotational rheometer. The apparent viscosity of EPM-g-TAI was higher than that of EPM and increased with an increasing grafting degree of TAI. Surface analysis by contact-angle measurements showed that contact angles of EPM-g-TAI samples to a given polar liquid decreased with an increasing grafting degree of TAI. We also obtained the dispersion component of the surface free energy (gamma(S)(d)), the polar component of the surface free energy (gamma(S)(d)), and the total surface free energy (gamma(S) = gamma(S)(d) + gamma(S)(p)) of the grafted EPM. These parameters increased with the enhancement of the grafting degree, which gave us a quantitative estimation of the polar contribution of the grafted TAI to the total surface free energy of EPM-g-TAI.

Crystal structure of 11-{[(4 '-heptoxy-4-biphenylyl) carbonyl]oxy}-1-undecyne

The crystal structure of 11-{[(4'-heptoxy-4-biphenylyl) carbonyl] oxy}-1-undecyne (A9EO7), an acetylene with a biphenyl mesogenic moiety, was studied by combination of electron diffraction (ED), wide-angle X-ray diffraction (WAXD), and molecular simulation of ED pattern and molecular packing. A9EO7 was found to adopt an orthorhombic P2(1)2(1)2 space group with cell parameters of a = 5.78 Angstrom, b = 7.46 Angstrom, and c = 63.26 Angstrom, for which molecular packing calculations were conducted to elucidate the molecular conformation. Its crystal morphology was observed using a transmission electron microscope (TEM) and an atom force microscope (AFM). A9EO7 crystal grew to form step like morphology. Crystallization behavior of A9EO7 in magnetic field was examined. Induced by magnetic field A9EO7 could crystallize in such a way that its molecular long axis was parallel to the substrate.