Materials Literature
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This work describes the fabrication of poly(4-styrenesulfonic acid)-doped polyaniline/graphene (PSS-doped PANI/graphene) nanocomposites and their use as sensing elements for hydrogen sulfide (H2S) detection. PSS with a weight-average molecular weight (Mw) of 1.96 × 10(6) was synthesized using low-temperature free-radi…
On the basis of group theory and first-principles calculations, we investigate high-rank multipole orderings in ${\mathrm{URu}}_{2}{\mathrm{Si}}_{2}$, which have been proposed as a genuine primary order parameter in the hidden-order phase below $17.5$ K. We apply Shubnikov group theory to the multipole ordered states…
Integration of quasi-two-dimensional (2D) films of metal-chalcogenides in optical microcavities permits new photonic applications of these materials. Here we present tunable microcavities with monolayer MoS2 or few monolayer GaSe films. We observe significant modification of spectral and temporal properties of photolu…
The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how they transform into one another. Here, we discuss how to use a computer to ide…
The photoexcited dynamics of the order parameter in a Peierls chain is investigated by using a microscopic quantum theory in the limit where the hot electrons may establish themselves into a quasi-equilibrium state described by an effective temperature. The optical phonon mode responsible for the Peierls instability i…
We have evaluated the successes and failures of the Hubbard-corrected density functional theory (DFT+U) approach to study Mg doping of LiCoO$_2$. We computed the effect of the U parameter on the energetic, geometric and electronic properties of two possible doping mechanisms: (1) substitution of Mg onto a Co (or Li) s…
We investigate the equation of states of the $β$-polymorph of cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using DFT-D2, a first-principles calculation based on density functional theory (DFT) with van der Waals (vdW) corrections. The atomic structures and equation of states under hydrostatic c…
We present the results of XPS measurements (core levels and valence bands) of solution processed TiOx thin films prepared from titanium butoxide (C16H36O4Ti) diluted in isopropanol which is a common sol-gel route for fabricating TiOx electron selective contacts for ITO/TiOx inverted organic photovoltaics bottom electr…
This investigation has used flexural test to explore the effects of thermal treatments, i.e., high-temperature and cryogenic environments on the mechanical property of alumina particulate-reinforced Cu metal matrix micro and nanocomposites in ex-situ and in-situ conditions. Cu-5 vol. pct alumina micro (10 micron)- and…
Results of a comprehensive study by means of Brillouin spectroscopy, complemented by Ferromagnetic Resonance characterization, of spin waves (SW) propagating in Py/Pt bi-layers, characterized by pronounced interface Dzyaloshinskii-Moriya interactions (IDMI) are reported. Non-conventional wave behavior of SW travelling…
We have performed first-principles evolutionary searches for all stable titanium nitrides and have found, in addition to the well-known rocksalt-type TiN, new ground states Ti$_3$N$_2$, Ti$_4$N$_3$, Ti$_6$N$_5$ at atmospheric pressure, and Ti$_2$N and TiN$_2$ at higher pressures. The latest nitrogen-rich structure pre…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are present. Isolated edge oxygen atoms cause semiconductor-metal transition via int…
Dielectric materials with tunable permittivity are highly desirable for wireless communication, radar technology. However, the tunability of dielectric properties in the microwave frequency range and higher is an immense challenge for conventional materials. Here, we demonstrate a giant magnetodielectric effect in the…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability of all structures as well as the electronic and chemical bonding properties are…
Phase transitions and phase engineering in two-dimensional MoS2 are important for applications in electronics and energy storage. By in situ transmission electron microscopy, we find that H-MoS2 transforms to T-LiMoS2 at the early stages of lithiation followed by the formation of Mo and Li2S phases. The transition fro…
This paper describes a visual sensor array for pattern recognition analysis of proteins based on two different optical signal changes: colorimetric and fluorometric, by using two types of novel blue-emitting collagen protected gold nanoclusters and macerozyme R-10 protected gold nanoclusters with lower synthetic deman…
The crystallization and electrical characterization of the semiconducting polymer poly(3‐hexylthiophene) (P3HT) on a single layer graphene sheet is reported. Grazing incidence X‐ray diffraction revealed that P3HT crystallizes with a mixture of face‐on and edge‐on lamellar orientations on graphene compared to mainly ed…
Nitrogen-doped (N-doped) photoluminescent carbon dots (CDs) were prepared by a one-pot microwave-assisted hydrothermal treatment using histidine as the sole carbon source in the absence of acid, alkali, or metal ions. With a diameter of 2-5 nm, the synthesized CDs had apparent lattice fringes and exhibited an excitati…
The principle of magnetic drug targeting, wherein therapy is attached to magnetically responsive carriers and magnetic fields are used to direct that therapy to disease locations, has been around for nearly two decades. Yet our ability to safely and effectively direct therapy to where it needs to go, for instance to d…
In spite of the immense benefits from iron oxide magnetic nanoparticles (IOMNs), there is scanty information regarding their metabolic activities and toxicity in vivo. In this study, we investigated the size dependent in vivo biodistribution, toxicokinetics, and toxicity and gene expression changes of various sizes of…