Materials Literature
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We present a density-functional theory study of finite-size effects in stoichiometric and nonstoichiometric ${\text{BaTiO}}_{3}$ nanowires of varying cross-sectional sizes and sidewall terminations. The tendencies for axial, transverse, and toroidal ferroelectric polarization instabilities in these nanowires have been…
We describe the direct observation of entropy-driven crystallization in simulations of dense packings of linear hard-sphere chains. Crystal nuclei form spontaneously in the phase coexistence region independently of chain length. Incipient nuclei consistently develop well defined, stack-faulted layered morphologies wit…
Abstract The photoluminescence properties of different pristine CeO 2 specimens (bulk crystal, film, and nanocrystals) have been studied at different temperatures between 7 K and room temperature. The photoinduced luminescence spectral change has been observed at room temperature for the first time. The phenomenon obs…
Spatial dimensionality affects the degree of confinement when an electron-hole pair is squeezed from one or more dimensions approaching the bulk exciton Bohr radius (a(B)) limit. The electron-hole interaction in zero-dimensional (0D) dots, one-dimensional (1D) rods/wires, and two-dimensional (2D) wells/sheets should b…
The formation and full characterization of single self-assembling alpha,gamma-peptide nanotubes (alpha,gamma-SPNs) is described. The introduction of C(60) into cyclic peptides allows the preparation of supramolecular 1D fullerene arrangements induced by peptide nanotube formation under appropriate conditions.
The reduction of structural Fe in smectite may be mediated either abiotically by reaction with chemical reducing agents or biotically by reaction with various bacterial species. The effects of abiotic reduction on clay surface chemistry are much better known than the effects of biotic reduction, and differences betwee…
We investigate the time-dependent linear viscoelastic behavior of amine and alkaline metal-neutralized carboxy−telechelic 1,4-polybutadiene, and compare it with the acid precursor as well as an ester end-modified version. The ionic groups form aggregates with a aggregate spacing period around 85 Å, containing about 90…
We present hydrolytically degradable polymeric multilayer films that can codeliver multiple therapeutics of differing chemical characteristics (charged biomacromolecules and neutral hydrophobic small molecules) from a surface. This multiagent-delivery (MAD) nanolayer system integrates the hydrolytically degradable pol…
Surface plasmon polariton reflector (SPPR) based on metal-insulator-metal (MIM) Bragg grating waveguide is numerically studied. A quasi-chirped technique is applied to the engraved grooves in the surface of the MIM waveguide, and a new kind of broad-bandgap SPPR is achieved. Meanwhile, by optimizing the profile of gap…
Molecular dynamics modeling shows that multiwall carbon nanotubes (MWCNTs) with sp;{3} interwall bonding have strengths exceeding those of single-wall carbon nanotubes (SWCNTs) containing the same size initial intrawall defect, and are far less sensitive to defect size. Thus, although processing methods used to increa…
We report a comprehensive analysis of the hysteresis behavior in a series of well-characterized spin-crossover Fe(II) materials. On the basis of the available X-ray data and multireference CASSCF (complete active space self-consistent field) calculations, we show that the growth of the hysteresis loop is controlled by…
Recent measurements of the Fermi surface with de Haas-van Alphen oscillations in LaFePO showed a shrinking of the Fermi pockets with respect to first-principle calculations, suggesting an energy shift of the hole and electrons bands with respect to local-density approximations. We show that this shift is a natural con…
The formation of hollow vs solid particles by means of the oxidation reaction of solid metal particles depends on the differential self-diffusivities of the reactants through the composite shell, the reaction probabilities at each interface, and the concentration and diffusivity of the element in solution. By means of…
Anodization at elevated temperatures in nitric acid has been used for the production of highly porous and thick tungsten trioxide nanostructured films for photosensitive device applications. The anodization process resulted in platelet crystals with thicknesses of 20-60 nm and lengths of 100-1000 nm. Maximum thickness…
We use high-resolution angle-resolved photoemission to study the electronic structure of the ${\text{BaFe}}_{2}{\text{As}}_{2}$ pnictides. We observe two electron bands and two hole bands near the X point, $(\ensuremath{\pi},\ensuremath{\pi})$ of the Brillouin zone, in the paramagnetic state for electron-doped $\text{…
Eight polyoxometalate (POM)-based frameworks were synthesized under hydrothermal conditions, using different octamolybdate isomers (Mo8) and copper-organic fragments or organic units in the presence of different bases. These compounds are named as [Cu I (bix)][(Cu I bix)(δ-Mo 8 O 26 ) 0.5 ] ( 1 ), H(Cu I bix)[(Cu I bi…
Abstract Ordered mesoporous rutile and anatase TiO 2 samples are prepared using mesoporous silica SBA‐15 as template and freshly synthesized titanium nitrate and titanium chloride solutions as precursors. The rutile material formed from the nitrate solution is monocrystalline and contains minimal amounts of Si with a…
An organic−inorganic hybrid polymer composed of a Dawson trivanadium-substituted heteropolytungstate ((Bu 4 N) 5 [H 4 P 2 W 15 V 3 O 62 ]) cluster and PS chain are originally designed and first synthesized via in situ ATRP. Further characterization includes NMR spectroscopy, FT-IR spectroscopy, and GPC which proved th…
A very simple strategy for the synthesis of superparamagnetic and fluorescent Fe(3)O(4)/ZnS hollow nanospheres is presented. These hollow nanospheres are not only nontoxic with a highly porous shell and have diameters of <100 nm but also exhibit very good magnetic resonance and fluorescence.
Novel flowerlike VO 2 (B) micro-nanostructures assembled by single-crystalline nanosheets have been successfully synthesized via a hydrothermal route using polymer polyvinyl pyrrolidone (PVP, K30) as capping reagent. Detailed proofs indicated that the process of crystal growth was dominated by a nucleation and growth,…