Materials Literature
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The electronic structure calculations are carried out within the density functional formalism for understanding the structure and energetics of platinum nanotubes. Various single-walled platinum nanotubes (both chiral and achiral) and double-walled platinum nanotubes (only achiral) are considered here. Our calculation…
Processing of complex ceramic parts such as a dental restorations involves sintering of ceramic performs. Intended and unintended microstructures such as voids, cracks and, interfaces exist in these parts. These microstructures contribute to the mechanical response and ultimate life. A combined Xray computed micro-tom…
A gradient projection algorithm is presented that permits the application of several constraints during geometry optimization on electronic potential energy surfaces (PES) or conical intersection (CI) seams. The algorithm generalizes the idea recently published in this journal (Sicilia et al. J. Chem. Theory Comput. 2…
We study nematodynamics of a mesoscopic system consisting of sheared biaxial liquid crystalline polymers using a hydrodynamical kinetic theory. We solve the governing Smoluchowski equation using the Galerkin method in selected regions of the material parameter space and a range of accessible shear rates to investigate…
We have explored the low energy charge dynamics of charge-ordered Nd0.5Ca0.5MnO3 and Ba-doped Nd0.5Ca0.48Ba0.02MnO3 manganite thin films by recording the complex optical spectra using terahertz time-domain spectroscopy. The extracted frequency- and temperature-dependent optical conductivity (σ) and dielectric constant…
ABSTRACT Grass carp is a freshwater fish species widely known by consumers over the world. Its skin has abundant collagen which has many healthy effects. Four variables (acetic acid concentration, temperature, time, solvent to material ratio) were taken to investigate their effects on the extraction efficiency of coll…
The Ba0.5Sr0.5TiO3(BST)/SiN bilayered thin films with a SiN layer serving as a buffer layer between the top electrode and the BST layer have been prepared onto Pt-coated c-plane sapphire substrates. The dielectric measurements show that the loss tangent has been significantly lowered. The dielectric properties of the…
The aim of this study was to investigate electrospinning of emulsions to prepare core-shell type of nanofibers for being an innovative type of cell-growth scaffolds with potentially controllable drug-releasing capabilities. The hypothesis was that the poly(L-lactide-co-epsilon-caprolactone) [P(LLA-CL), shell] nanofibr…
A new charge-ordering (CO) state in quasi-1D iodide-bridged dinuclear Pt complexes (MMX-chains) was developed by introducing two different kinds of countercations. From crystal structure analysis, K(2)(H(3)NCH(2)CHMeCH(2)NH(3))[Pt(2)(pop)(4)I].4H(2)O (pop = P(2)H(2)O(5)(2-)) had structural features of both ACP (altern…
Molecular hydrogen adsorption between two Li, K-doped coronene molecules (taken as local environment of carbon microporous materials) is studied by first-principles DFT-B3LYP calculations. These cluster calculations are complemented with periodic DFT-LDA/GGA calculations on extended Li- and K-doped structures. In all…
Aluminoborane compounds AlB 4 H 11, AlB 5 H 12, and AlB 6 H 13 were reported by Himpsl and Bond in 1981, but they have eluded the attention of the worldwide hydrogen storage research community for more than a quarter of a century. These aluminoborane compounds have very attractive properties for hydrogen storage: high…
The current-voltage characteristics at various pressures (2–10 atm) and the scanning tunneling microscopy of vanadium pentoxide nanowires (VONs) with the inert gases (He, Ne, and Ar) and diatomic molecules (H2, N2, O2) have been investigated. The gas dependent conductance (G) is consistent with the inverse energy gap…
We investigate the dependence on Mg content of the lattice parameters and the surface morphology of nonpolar a-(112¯0) Zn1−xMgxO (x≤0.55) grown by molecular beam epitaxy. The anisotropy of the lattice parameters gives rise to an unusual in-plane strain state in the ZnO QWs: tensile strain along [11¯00] and compressive…
Effective bone biomaterials provide structural support for bone regeneration and elicit minimal inflammatory or toxic effects in vivo. Poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV) is a bacterially derived biodegradable polymer that possesses suitable mechanical strength for use as a bone biomaterial and has a s…
Silica core−shell structures with different mesoporous arrangements in core and shell have been synthesized. Shell mesopores are found to be radially oriented thus providing accessibility to the inner structure. A new characterization technique, “cross-section polishing”, reveals the presence of a discontinuous interf…
The multiferroic 0.7 BiFeO3–0.3 PbTiO3 has been fabricated in both sintered ceramic and powder form using conventional mixed oxide synthesis. Rietveld’s analysis of neutron powder diffraction data has shown that the sintered ceramic and powder are predominantly R3c and P4mm phases, respectively. It is shown explicitly…
A procedure to obtain the smectic translational order parameter $\ensuremath{\Sigma}$ from the temperature-dependent intensity $I$ of the fundamental (001) smectic layer peak, observed in small-angle x-ray scattering experiments, is presented. We report results obtained with this procedure on the smectic-A or chiral s…
It is well known that silicon-rich oxide (SRO) shows intense photoluminescence (PL). In this work, the authors studied the relationship of the surface morphology and the PL emission. PL spectra of SRO as a function of the excess silicon, temperature, and time of thermal annealing were obtained. The same samples were s…
Ultralong In 2 S 3 zigzag nanowires (diameter ∼66 nm) of variable periodicities are fabricated by physical vapor deposition of indium and sulfur, using Au as the catalyst element. The morphologies of the zigzag nanowires are controlled by interplay of surface free energy minimization and self-stacking of the closest-p…
Graphene is the two-dimensional building block for carbon allotropes of every other dimensionality. Since its experimental discovery, graphene continues to attract enormous interest, in particular as a new kind of matter, in which electron transport is governed by a Dirac-like wave equation, and as a model system for…