Density functional theory study of Fe(3)Ga

First-principles scalar relativistic calculations in supercells of 16 atoms are used to represent disordered B2 ordering of Fe(3)Ga in order to observe the effect of Ga-Ga pairs on the electronic structure of this alloy. From a comparison with pure bcc Fe it is observed that the energy position and occupation of e(g) and t(2g) states are largely affected by the Ga-Ga pairs and strengthened intraplane interactions takes place. The results show that a larger hybridization of the conduction band is in the source of the magnetostriction enhancement experimentally observed in Galfenol. (C) 2011 American Institute of Physics. [doi:10.1063/1.3525609]

Identification of a Highly Antigenic Linear B Cell Epitope within Plasmodium vivax Apical Membrane Antigen 1 (AMA-1)

Apical membrane antigen 1 (AMA-1) is considered to be a major candidate antigen for a malaria vaccine. Previous immunoepidemiological studies of naturally acquired immunity to Plasmodium vivax AMA-1 (PvAMA-1) have shown a higher prevalence of specific antibodies to domain II (DII) of AMA-1. In the present study, we confirmed that specific antibody responses from naturally infected individuals were highly reactive to both full-length AMA-1 and DII. Also, we demonstrated a strong association between AMA-1 and DII IgG and IgG subclass responses. We analyzed the primary sequence of PvAMA-1 for B cell linear epitopes co-occurring with intrinsically unstructured/ disordered regions (IURs). The B cell epitope comprising the amino acid sequence 290-307 of PvAMA-1 (SASDQPTQYEEEMTDYQK), with the highest prediction scores, was identified in domain II and further selected for chemical synthesis and immunological testing. The antigenicity of the synthetic peptide was identified by serological analysis using sera from P. vivax-infected individuals who were knowingly reactive to the PvAMA-1 ectodomain only, domain II only, or reactive to both antigens. Although the synthetic peptide was recognized by all serum samples specific to domain II, serum with reactivity only to the full-length protein presented 58.3% positivity. Moreover, IgG reactivity against PvAMA-1 and domain II after depletion of specific synthetic peptide antibodies was reduced by 18% and 33% (P = 0.0001 for both), respectively. These results suggest that the linear epitope SASDQPTQYEEEMTDYQK is highly antigenic during natural human infections and is an important antigenic region of the domain II of PvAMA-1, suggesting its possible future use in pre-clinical studies.

Structural properties of buried conducting layers formed by very low energy ion implantation of gold into polymer

We have investigated the fundamental structural properties of conducting thin films formed by implanting gold ions into polymethylmethacrylate (PMMA) polymer at 49 eV using a repetitively pulsed cathodic arc plasma gun. Transmission electron microscopy images of these composites show that the implanted ions form gold clusters of diameter similar to 2-12 nm distributed throughout a shallow, buried layer of average thickness 7 nm, and small angle x-ray scattering (SAXS) reveals the structural properties of the PMMA-gold buried layer. The SAXS data have been interpreted using a theoretical model that accounts for peculiarities of disordered systems.

Melting and freezing of spherical bismuth nanoparticles confined in a homogeneous sodium borate glass

The melting temperature and the crystallization temperature of Bi nanoclusters confined in a sodium borate glass were experimentally determined as functions of the cluster radius. The results indicate that, on cooling, liquid Bi nanodroplets exhibit a strong undercooling effect for a wide range of radii. The difference between the melting temperature and the freezing temperature decreases for decreasing radius and vanishes for Bi nanoparticles with a critical radius R = 1.9 nm. The magnitude of the variation in density across the melting and freezing transitions for Bi nanoparticles with R = 2 nm is 40% smaller than for bulk Bi. These experimental results support a basic core-shell model for the structure of Bi nanocrystals consisting of a central crystalline volume surrounded by a structurally disordered shell. The volume fraction of the crystalline core decreases for decreasing nanoparticle radius and vanishes for R = 1.9 nm. Thus, on cooling, the liquid nanodroplets with R < 1.9 nm preserve, across the liquid-to-solid transformation, their homogeneous and disordered structure without crystalline core.

Magnetic-field-induced transition in a wide parabolic well superimposed with a superlattice

We study a Al(x)Ga(x-1)As parabolic quantum well (PQW) with GaAs/Al(x)Ga(x-1)As square superlattice. The magnetotransport in PQW with intentionally disordered short-period superlattice reveals a surprising transition from electrons distribution over whole parabolic well to independent-layer states with unequal density. The transition occurs in the perpendicular magnetic field at Landau filling factor v approximate to 3 and is signaled by the appearance of the strong and developing fractional quantum Hall (FQH) states and by the enhanced slope of the Hall resistance. We attribute the transition to the possible electron localization in the x-y plane inside the lateral wells, and formation of the FQH states in the central well of the superlattice, driven by electron-electron interaction.

Magnetotransport in a wide parabolic well superimposed with a superlattice

The electron properties of artificially disordered superlattices embedded in a wide AlGaAs parabolic well were investigated in a strong magnetic field. We demonstrated that in the extreme quantum limit the interlayer disorder results in formation of a new correlated phase. A nearly uniform electron distribution over the superlattice wells was found in a weak magnetic field. However, a nonuniform phase with partially localized electrons, representing well-developed fractional quantum Hall effect features, was observed in high magnetic field (at the filling factor v < 1). A distinct magnetic field-induced transition separates these two phases. (C) 2011 American Institute of Physics. [doi:10.1063/1.3576134]

Dynamical Conductivity at the Dirty Superconductor-Metal Quantum Phase Transition

We study the transport properties of ultrathin disordered nanowires in the neighborhood of the superconductor-metal quantum phase transition. To this end we combine numerical calculations with analytical strong-disorder renormalization group results. The quantum critical conductivity at zero temperature diverges logarithmically as a function of frequency. In the metallic phase, it obeys activated scaling associated with an infinite-randomness quantum critical point. We extend the scaling theory to higher dimensions and discuss implications for experiments.

A study of disorder effects in random (Al(x)Ga(1-x)As)(n)(Al(y)Ga(1-y)As)(m) superlattices embedded in a wide parabolic potential

A photoluminescence (PL) study of the individual electron states localized in a random potential is performed in artificially disordered superlattices embedded in a wide parabolic well. The valence band bowing of the parabolic potential provides a variation of the emission energies which splits the optical transitions corresponding to different wells within the random potential. The blueshift of the PL lines emitted by individual random wells, observed with increasing disorder strength, is demonstrated. The variation of temperature and magnetic field allowed for the behavior of the electrons localized in individual wells of the random potential to be distinguished.

Delocalization-localization transition of plasmons in random (GaAs)(m)(Al(0.3)Ga(0.7)As)(6) superlattices

The transition of plasmons from propagating to localized state was studied in disordered systems formed in GaAs/AlGaAs superlattices by impurities and by artificial random potential. Both the localization length and the linewidth of plasmons were measured by Raman scattering. The vanishing dependence of the plasmon linewidth on the disorder strength was shown to be a manifestation of the strong plasmon localization. The theoretical approach based on representation of the plasmon wave function in a Gaussian form well accounted for by the obtained experimental data.

The role of oxygen vacancy in the photoluminescence property at room temperature of the CaTiO(3)

In this paper, electron paramagnetic resonance, photoluminescence (PL) emission, and quantum mechanical calculations were used to observe and understand the structural order-disorder of CaTiO(3), paying special attention to the role of oxygen vacancy. The PL phenomenon at room temperature of CaTiO(3) is directly influenced by the presence of oxygen vacancies that yield structural order-disorder. These oxygen vacancies bonded at Ti and/or Ca induce new electronic states inside the band gap. Ordered and disordered CaTiO(3) was obtained by the polymeric precursor method. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3190524]

The role of quantum confinement and crystalline structure on excitonic lifetimes in silicon nanoclusters

The emission energy dependence of the photoluminescence (PL) decay rate at room temperature has been studied in Si nanoclusters (Si-ncl) embedded in Si oxide matrices obtained by thermal annealing of substoichiometric Si oxide layers Si(y)O(1-y), y=(0.36,0.39,0.42), at various annealing temperatures (T(a)) and gas atmospheres. Raman scattering measurements give evidence for the formation of amorphous Si-ncl at T(a)=900 degrees C and of crystalline Si-ncl for T(a)=1000 degrees C and 1100 degrees C. For T(a)=1100 degrees C, the energy dispersion of the PL decay rate does not depend on sample fabrication conditions and follows previously reported behavior. For lower T(a), the rate becomes dependent on fabrication conditions and less energy dispersive. The effects are attributed to exciton localization and decoherence leading to the suppression of quantum confinement and the enhancement of nonradiative recombination in disordered and amorphous Si-ncl. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3457900]

Bis(tetraphenylphosphonium) tris[N-(methylsulfonyl)dithiocarbimato(2-)-kappa(2)S,S ']stannate(IV)

In the title complex, (C(24)H(20)P)(2)[Sn(C(2)H(3)NO(2)S(3))(3)], the Sn(IV) atom is coordinated by three N-(methylsulfonyl) dithiocarbimate bidentate ligands through the anionic S atoms in a slightly distorted octahedral coordination geometry. There is one half-molecule in the asymmetric unit; the complex is located on a crystallographic twofold rotation axis passing through the cation and bisecting one of the (non-symmetric) ligands, which appears thus disordered over two sites of equal occupancy. In the crystal structure, weak intermolecular C-H center dot center dot center dot O and C-H center dot center dot center dot S interactions contribute to the packing stabilization.

A Component of the Xanthomonadaceae Type IV Secretion System Combines a VirB7 Motif with a N0 Domain Found in Outer Membrane Transport Proteins

Type IV secretion systems (T4SS) are used by Gram-negative bacteria to translocate protein and DNA substrates across the cell envelope and into target cells. Translocation across the outer membrane is achieved via a ringed tetradecameric outer membrane complex made up of a small VirB7 lipoprotein (normally 30 to 45 residues in the mature form) and the C-terminal domains of the VirB9 and VirB10 subunits. Several species from the genera of Xanthomonas phytopathogens possess an uncharacterized type IV secretion system with some distinguishing features, one of which is an unusually large VirB7 subunit (118 residues in the mature form). Here, we report the NMR and 1.0 angstrom X-ray structures of the VirB7 subunit from Xanthomonas citri subsp. citri (VirB7(XAC2622)) and its interaction with VirB9. NMR solution studies show that residues 27-41 of the disordered flexible N-terminal region of VirB7(XAC2622) interact specifically with the VirB9 C-terminal domain, resulting in a significant reduction in the conformational freedom of both regions. VirB7(XAC2622) has a unique C-terminal domain whose topology is strikingly similar to that of N0 domains found in proteins from different systems involved in transport across the bacterial outer membrane. We show that VirB7(XAC2622) oligomerizes through interactions involving conserved residues in the N0 domain and residues 42-49 within the flexible N-terminal region and that these homotropic interactions can persist in the presence of heterotropic interactions with VirB9. Finally, we propose that VirB(7XAC2622) oligomerization is compatible with the core complex structure in a manner such that the N0 domains form an extra layer on the perimeter of the tetradecameric ring.

2-Bromo-2-methyl-N-p-tolylpropanamide

In the title molecule, C(11)H(14)BrNO, there is twist between the mean plane of the amide group and the benzene ring [C(=O)-N-C...;C torsion angle = -31.2 (5)degrees]. In the crystal, intermolecular N-H...O and weak C-H...O hydrogen bonds link molecules into chains along [100]. The methyl group H atoms are disordered over two sets of sites with equal occupancy.

Magnetostriction of melt-spun Fe(85)Ga(15), Fe(78)Ni(7)Ga(15) and Fe(78)Co(7)Ga(15) stacked ribbon samples

A set of stacked ribbon samples with the compositions Fe(85)Ga(15), Fe(78)Ni(7)Ga(15) and Fe(78)Co(7)Ga(15) were prepared. XRD on these ribbons show that the binary Fe(85)Ga(15) ribbon exhibits the disordered A2 structure where as the addition of Co and Ni leads to the appearance of an additional ordered DO(3) structure. A comparison of the ratio of the XRD-line intensities gave strong evidence of a (100) texture perpendicular to the ribbon surface. The optical studied microstructure supports these results because it shows a columnar grain growth parallel to the solidification direction-which is parallel to ribbon thickness. The highest magnetostriction was found for Fe(78)Ni(7)Ga(15) (370 ppm), while the Fe(78)Co(7)Ga(15) a smaller magnetostriction of 270 ppm was found. The enhancement of the magnetostriction is attributed to the (100) texture in these ribbons. (C) 2009 Elsevier B.V. All rights reserved.