Energetics and stability of vacancies in carbon nanotubes

In this work we present ab initio calculations of the formation energies and stability of different types of multi-vacancies in carbon nanotubes. We demonstrate that, as in the case of graphene, the reconstruction of the defects has drastic effects on the energetics of the tubes. In particular, the formation of pentagons eliminates the dangling bonds thus lowering the formation energy. This competition leads to vacancies having an even number of carbon atoms removed to be more stable. Finally the appearance of magic numbers indicating more stable defects can be represented by a model for the formation energies that is based on the number of dangling bonds of the unreconstructed system, the pentagons and the relaxation of the final form of the defect formed after the relaxation. (C) 2011 Elsevier Ltd. All rights reserved.

Integer and fractional microwave induced resistance oscillations in a 2D system with moderate mobility

We report on integer and fractional microwave-induced resistance oscillations in a 2D electron system with high density and moderate mobility, and present results of measurements at high microwave intensity and temperature. Fractional microwave-induced resistance oscillations occur up to fractional denominator 8 and are quenched independently of their fractional order. We discuss our results and compare them with existing theoretical models. (C) 2009 Elsevier B.V. All rights reserved.

Hyperfine and magnetic properties of Fe-Cu clusters and Fe precipitates embedded in a Cu matrix

Using the first-principles real-space linear muffin-tin orbital method within the atomic sphere approximation (RS-LMTO-ASA) we study hyperfine and local magnetic properties of substituted pure Fe and Fe-Cu clusters in an fcc Cu matrix. Spin and orbital contributions to magnetic moments, hyperfine fields and the Mossbauer isomer shifts at the Fe sites in Fe precipitates and Fe-Cu alloy clusters of sizes up to 60 Fe atoms embedded in the Cu matrix are calculated and the influence of the local environment on these properties is discussed.

Synthesis and magnetic characterization of TmCo(2)B(2)C

A new quaternary intermetallic borocarbide TmCo(2)B(2)C has been synthesized via rapid-quench of an arc-melted ingot. Elemental and powder-diffraction analyses established its correct stoichiometry and single-phase character. The crystal structure is isomorphous with that of TmNi(2)B(2)C (I4/mmm) and is stable over the studied temperature range. Above 7 K, the paramagnetic state follows modified Curie-Weiss behavior (chi = C/(T - theta) + chi(0)) wherein chi(0) = 0.008(1) emu mol(-1) with the temperature-dependent term reflecting the paramagnetism of the Tm subsystem: mu(eff) = 7.6(2) mu(B) (in agreement with the expected value for a free Tm(3+) ion) and theta = -4.5(3) K. Long-range ferromagnetic order of the Tm sublattice is observed to develop around similar to 1 K. No superconductivity is detected in TmCo(2)B(2)C down to 20 mK, a feature which is consistent with the general trend in the RCo(2)B(2)C series. Finally, the influence of the rapid-quench process on the magnetism (and superconductivity) of TmNi(2)B(2)C will be discussed and compared to that of TmCo(2)B(2)C.

Luminescence and defect centres in Tb(3+) doped LaMgAl(11)O(19) phosphors

Terbium (Tb) doped LaMgAl(11)O(19) phosphors have been prepared by the combustion of corresponding metal nitrates (oxidizer) and urea (fuel) at furnace temperature as low as 500 C Combustion synthesized powder phosphor was characterized by X-ray diffraction and field emission scanning electron microscopy techniques LaMgAl(11)O(19) doped with trivalent terbium ions emit weakly in blue and orange light region and strongly in green light region when excited by the ultraviolet light of 261 nm Electron Spin Resonance (ESR) studies were carried out to study the defect centres Induced in the phosphor by gamma irradiation and also to identify the defect centres responsible for the thermally stimulated luminescence (TSL) process Room temperature ESR spectrum of irradiated phosphor appears to be a superposition of at least two defect centres One of the centres (centre I) with principal g-values g(parallel to) = 2 0417 and g(perpendicular to) = 2 0041 is identified as O(2)(-) ion while centre II with an axially symmetric g-tensor with principal values g(parallel to) = 19698 and g(perpendicular to) = 1 9653 is assigned to an F(+) centre (singly ionized oxygen vacancy) An additional defect centre is observed during thermal annealing experiments and this centre (assigned to F(+) centre) seems to originate from an F centre (oxygen vacancy with two electrons) The F centre and also the F+ centre appear to correlate with the observed high temperature TSL peak in LaMgAl(11)O(19) Tb phosphor (C) 2010 Elsevier Masson SAS All rights reserved

Structural and magnetic properties and hyperfine interaction in La(3.5)Ru(4)O(13) compound

Structural, magnetic and hyperfine interaction measurements have been carried out on the novel compound La(3.5)Ru(4)O(13) prepared under two different atmospheres (air and oxygen flow). This compound is formed in the orthorhombic structure (space group Pmmm, # 47). The coexistence of the triple-layered perovskite-type planes (quasi-2D structure) and the rutile-like slabs (1D structure) leads to interesting magnetic and electronic properties in this compound. The magnetic susceptibility of this system shows a peak at T similar to 47 K associated with antiferromagnetic interactions. The Curie-Weiss behaviour of the susceptibility provides an effective magnetic moment consistent with Ru ions in low-spin state. Perturbed angular correlation measurements carried out with (111)Cd probe in the temperature range 10-60 K reveal only quadrupole interactions and indicate the occurrence of structural distortions for T<40K. (C) 2009 Elsevier B.V. All rights reserved.

Preparation and characterization of Cd(2)Nb(2)O(7) thin films on Si substrates

Thin Cd(2)Nb(2)O(7) films were grown on single-crystal p-type SiO(2)/Si substrates by the metallo-organic decomposition (MOD) technique. The films were investigated by X-ray diffraction, X-ray energy-dispersive spectroscopy, and field emission scanning electron microscopy, and showed a single phase (cubic pyrochlore), a crack-free spherical grain structure, and nanoparticles with a mean size of about 68 nm. A Cauchy model was also used in order to obtain the thickness and index of refraction of the stack layers (transparent layer/SiO(2)/Si) by spectroscopic ellipsometry (SE). The dielectric constant (K) of the films was calculated to be about 25 from the capacitance-voltage (C-V) measurements. (c) 2008 Elsevier Ltd. All rights reserved.

Langmuir and Langmuir-Blodgett (LB) films of tetrapyridyl metalloporphyrins

We report on the formation of Langmuir films of 5,10,15,20-tetra(4-pyridyl) 21H,23H-porphine,hereafter named tetrapyridyl porphyrins with distinct central ions (2H(+), Zn(2+), Cu(2+), Ni(2+)). The films were characterized with surface pressure and surface potential isotherms and in situ UV-vis absorbance. The measurements indicated strong aggregation of porphyrin monomers at the air-water interface, with a red shift of the Soret band in comparison with the spectrum obtained from CHCl(3) solutions. The shift was larger for the non-substituted H(2)TPyP, and depended on the metal ion. Significantly, aggregation occurred right after spreading of the Langmuir film, with on further shifts in the UV-vis spectra upon compression of the film, or even after transferring them onto solid substrates in the form of Langmuir-Blodgett (LB) films. The buildup of LB films from H(2)TPyP and ZnTPyP was monitored with UV-vis spectroscopy, indicating an equal amount of material deposited in each deposition step. Using FTIR in the transmission and reflection modes, we inferred that the H(2)TPyP molecules exhibit no preferential orientation in the LB films, while for ZnTPyP there is preferential orientation, with the porphyrin molecules anchored to the substrate by the lateral pyridyl groups. (C) 2008 Elsevier B.V. All rights reserved.

Structure and optical properties of [Ba(1-x)Y(2x/3)](Zr(0.25)Ti(0.75))O(3) powders

[Ba(1-x)Y(2x/3)](Zr(0.25)Ti(0.75))O(3) powders with different yttrium concentrations (x = 0, 0.025 and 0.05) were prepared by solid state reaction. These powders were analyzed by X-ray diffraction (XRD). Fourier transform Raman scattering (FT-RS), Fourier transform infrared (FT-IR) and X-ray absorption near-edge (XANES) spectroscopies. The optical properties were investigated by means of ultraviolet-visible (UV-vis) absorption spectroscopy and photoluminescence (PL) measurements. Even with the addition of yttrium, the XRD patterns revealed that all powders crystallize in a perovskite-type cubic structure. FT-RS and FT-IR spectra indicated that the presence of [YO(6)] clusters is able to change the interaction forces between the O-Ti-O and O-Zr-O bonds. XANES spectra were used to obtain information on the off-center Ti displacements or distortion effects on the [TiO(6)] clusters. The different optical band gap values estimated from UV-vis spectra suggested the existence of intermediary energy levels (shallow or deep holes) within the band gap. The PL measurements carried out with a 350 nm wavelength at room temperature showed that all powders present typical broad band emissions in the blue region. (C) 2010 Elsevier Masson SAS. All rights reserved.

Preparation and structural characterization of rare-earth doped lead lanthanum zirconate titanate ceramics

A new preparation route towards rare-earth (RE) doped polycrystalline lead lanthanum zirconate titanate (PLZT) ceramics (RE = Y(3+), Nd(3+), Yb(3+)), based on the use of doped lanthanum oxide or zirconia, is reported. Structural characterization by X-ray powder diffraction reveals that secondary phase formation can be substantially diminished in comparison to conventional preparation methods. The distribution of the rare-earth dopants was investigated as a function of concentration by static (207)Pb spin echo NMR spectra, using Fourier Transformation of Carr-Purcell-Meiboom-Gill spin echo trains. For the Nd- and Yb-doped materials, the interaction of the (207)Pb nuclei with the unpaired electron spin density results in significant broadening and shifting of the NMR signal, whereas these effects are absent in the diamagnetic Y(3+) doped materials. Based on different concentration dependences of the NMR lineshape parameters, we conclude that the structural role of the Nd(3+) dopants differs significantly from that of Yb(3+). While the Nd(3+) ions appear to be statistically distributed in the PLZT lattice, incorporation of Yb(3+) into PLZT appears to be limited by the appearance of doped cubic zirconia as a secondary phase. (C) 2009 Elsevier Masson SAS. All rights reserved.

Synthesis and Characterization of Magnetic Composites Based on Cis-Polyisoprene and CoFe(2)O(4) Nanoparticles

CoFe(2)O(4) nanoparticles were obtained by the co-precipitation method. They were further modified by the adsorption of ricinoleic acid (RA). The non-modified and modified CoFe(2)O(4)/RA nanoparticles were characterized by transmission electron microscopy (TEM), atomic force microscopy (AFM), Raman, and Fourier transform infrared (FTIR) spectroscopy. The modified particles present a mean diameter < 20 nm. The adsorption of RA on the CoFe(2)O(4) surface is characterized by the IR absorptions of the RA while in the Raman spectrum the predominant signals are those from the CoFe(2)O(4). The cis-polyisoprene (PI) composite was prepared by dissolving PI in cyclohexane followed by the addition of a magnetic fluid based on CoFe(2)O(4)/RA nanoparticles dispersed in cyclohexane. After solvent evaporation a magnetic composite was obtained and characterized by AFM, Raman, and FTIR measurements. AFM images show uniformly CoFe(2)O(4)/RA particles distributed in the PI matrix. Raman spectra obtained for the composites reveal the characteristic Raman peaks of PI and CoFe(2)O(4) nanoparticles.

Electrical and optical properties of poly(2-dodecanoylsulfanyl-p-phenylenevnylene) and its application in electroluminescent devices

We describe the optical and electrical characterization of a poly(p-phenylenevinylene) derivative: poly(2-dodecanoylsulfanyl-p-phenylenevinylene) (12COS-PPV). The electrical characterization was carried out on devices with the FTO\PEDOT:PSS\12COS-PPV/Al structure. Positive charge carrier mobility mu(h) of similar to 1.0 x 10(-6) cm(2) V(-1) s(-1) and barrier height phi of similar to 0.1 eV for positive charge carrier injection at the PEDOT:PSS/12COS-PPV interface were obtained using a thermionic injection model. FTO\PEDOT:P55\12COS-PPV/Ca devices exhibited green-yellow electroluminescence with maximum emission at lambda = 540 nm.

Electrodeposition and characterization of thin selenium films modified with lead ad-atoms

The deposition and characterization of Se films doped with Pb underpotentially deposited (UPD) ad-atoms was studied in this work. The employed experimental techniques were cyclic voltammetry, chronoamperometry, electrochemical impedance spectroscopy, UV-vis spectroscopy and atomic force microscopy. The initial deposition of Se film by chronoamperometry yielded a thin film composed of approximately 700 layers. The Pb UPD on Se was achieved by chronoamperometry in a potential value previously determined in voltammetric experiments. This deposition yielded a deposition charge of approximately 7.5% of the total one. The film resistance altered from 320 Omega cm(2) for Se to 65 Omega cm(2) for the Se/Pb one. Flat band potential values and number of acceptors and donors were also calculated for both films and the values obtained were + 0.95 and -0.51 V for Se and Se/Pb, respectively. The Se coating presented 1.2 x 10(17) cm(3) acceptors while the Se/Pb one presented 3.2 x 10(17) cm(3) donors. The band gap values for both films were 2.4 eV and 1.9 eV, correspondingly. (C) 2008 Elsevier B.V. All rights reserved.

Altered gray matter morphometry and resting-state functional and structural connectivity in social anxiety disorder

In social anxiety disorder (SAD), impairments in limbic/paralimbic structures are associated with emotional dysregulation and inhibition of the medial prefrontal cortex (MPFq. Little is known, however, about alterations in limbic and frontal regions associated with the integrated morphometric, functional, and structural architecture of SAD. Whether altered gray matter volume is associated with altered functional and structural connectivity in SAD. Three techniques were used with 18 SAD patients and 18 healthy controls: voxel-based morphometry; resting-state functional connectivity analysis; and diffusion tensor imaging tractography. SAD patients exhibited significantly decreased gray matter volumes in the right posterior inferior temporal gyrus (ITG) and right parahippocampal/hippocampal gyrus (PHG/HIP). Gray matter volumes in these two regions negatively correlated with the fear factor of the Liebowitz Social Anxiety Scale. In addition, we found increased functional connectivity in SAD patients between the right posterior ITG and the left inferior occipital gyrus, and between the right PHF/HIP and left middle temporal gyms. SAD patients had increased right MPFC volume, along with enhanced structural connectivity in the genu of the corpus callosum. Reduced limbic/paralimbic volume, together with increased resting-state functional connectivity, suggests the existence of a compensatory mechanism in SAD. Increased MPFC volume, consonant with enhanced structural connectivity, suggests a long-time overgeneralization of structural connectivity and a role of this area in the mediation of clinical severity. Overall, our results may provide a valuable basis for future studies combining morphometric, functional and anatomical data in the search for a comprehensive understanding of the neural circuitry underlying SAD. (C) 2011 Elsevier B.V. All rights reserved.

Image quality assessment and medical physics evaluation of different portable dental X-ray units

Introduction: Recently developed portable dental X-ray units increase the mobility of the forensic odontologists and allow more efficient X-ray work in a disaster field, especially when used in combination with digital sensors. This type of machines might also have potential for application in remote areas, military and humanitarian missions, dental care of patients with mobility limitation, as well as imaging in operating rooms. Objective: To evaluate radiographic image quality acquired by three portable X-ray devices in combination with four image receptors and to evaluate their medical physics parameters. Materials and methods: Images of five samples consisting of four teeth and one formalin-fixed mandible were acquired by one conventional wall-mounted X-ray unit, MinRay (R) 60/70 kVp, used as a clinical standard, and three portable dental X-ray devices: AnyRay (R) 60 kVp, Nomad (R) 60 kVp and Rextar (R) 70 kVp, in combination with a phosphor image plate (PSP), a CCD, or a CMOS sensor. Three observers evaluated images for standard image quality besides forensic diagnostic quality on a 4-point rating scale. Furthermore, all machines underwent tests for occupational as well as patient dosimetry. Results: Statistical analysis showed good quality imaging for all system, with the combination of Nomad (R) and PSP yielding the best score. A significant difference in image quality between the combination of the four X-ray devices and four sensors was established (p < 0.05). For patient safety, the exposure rate was determined and exit dose rates for MinRay (R) at 60 kVp, MinRay (R) at 70 kVp, AnyRay (R), Nomad (R) and Rextar (R) were 3.4 mGy/s, 4.5 mGy/s, 13.5 mGy/s, 3.8 mGy/s and 2.6 mGy/s respectively. The kVp of the AnyRay (R) system was the most stable, with a ripple of 3.7%. Short-term variations in the tube output of all the devices were less than 10%. AnyRay (R) presented higher estimated effective dose than other machines. Occupational dosimetry showed doses at the operator`s hand being lowest with protective shielding (Nomad (R): 0.1 mu Gy). It was also low while using remote control (distance > 1 m: Rextar (R) < 0.2 mu Gy, MinRay (R) < 0.1 mu Gy). Conclusions: The present study demonstrated the feasibility of three portable X-ray systems to be used for specific indications, based on acceptable image quality and sufficient accuracy of the machines and following the standard guidelines for radiation hygiene. (C) 2010 Elsevier Ireland Ltd. All rights reserved.