Materials Literature
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Abstract Ceria nanoparticles with 4 and 7 atom‐% manganese dopant were synthesized through a template‐free solvothermal method. The structure of the samples was characterized by powder X‐ray diffraction (XRD). Monodispersed nanospheres of average size 130 nm were observed in transmission electron microscopy (TEM), hig…
The self-assembly behavior of amphiphilic comb-like graft copolymers bearing pH-responsive hydrophilic side-chains on hydrophobic backbone in a selective solvent is investigated by dissipative particle dynamics. The aggregate exhibits a rich variety of the morphological conformations dependent on pH, polymeric concent…
Abstract Diesel oxidation catalysts (DOCs), which decrease the amount of harmful carbon monoxide (CO), nitrogen oxide (NO), and hydrocarbon (HC) emissions in engine exhaust, typically utilize Pt and Pd in the active phase. There is universal agreement that the addition of Pd improves both the catalytic performance and…
Positron annihilation spectra reveal isolated zinc vacancy (${V}_{\mathrm{Zn}}$) creation in single-crystal ZnO exposed to 193-nm radiation at $100\text{ }\text{ }\mathrm{mJ}/{\mathrm{cm}}^{2}$ fluence. The appearance of a photoluminescence excitation peak at 3.18 eV in irradiated ZnO is attributed to an electronic tr…
We report the synthesis and characterization of a bulk diluted magnetic semiconductor (La${}_{1\ensuremath{-}x}$Ba${}_{x}$)(Zn${}_{1\ensuremath{-}x}$Mn${}_{x}$)AsO (0 $\ensuremath{\leqslant}$ $x$ $\ensuremath{\leqslant}$ 0.2) with a layered crystal structure identical to that of the 1111-type FeAs superconductors. No…
We present a general theory for the intrinsic viscosity of flexible polymers of arbitrary architecture. The theory is based on a partially permeable sphere model for which we introduce two phenomenological functions, the drag function ξ and the drainage function κ, that are determined by the density profile of the pol…
Detailed first-principles computations were performed on the geometric and electronic properties of the interfaces between graphene and ZnO polar surfaces. A notable van der Waals force exists at the interface, and charge transfer occurs between graphene and ZnO as a result of the difference in their work functions. T…
Many soft-matter systems show a transition between fluidlike and mechanically solidlike states when the volume fraction of the material, e.g., particles, drops, or bubbles is increased. Using an emulsion as a model system with a precisely controllable volume fraction, we show that the entire mechanical behavior in the…
The complete piezoelectric tensor of ferroelectric SrTiO${}_{3}$ at low temperature is computed by ab initio theoretical simulations. Both direct and converse---coupled with elastic compliance---piezoelectricity are computed and interpreted in terms of electronic and nuclear contributions. The role of the ferroelectri…
CASSCF and CASPT2 studies on the reaction mechanism of the photochromic ring-opening process of a spiropyran (SP) (1',3',3'-trimethylspiro-[2H-1-benzopyran-2,2'-indoline], also known as BIPS) have been performed and possible excited-state C-O (and C-N) bond cleavage pathways and S1-to-S0 nonadiabatic transition channe…
The targeted synthesis of multiple compounds with specific controlled nanostructures and identical composition is a grand challenge in materials chemistry. We report the synthesis of the new metastable compounds [(PbSe)1.00]m(MoSe2)n using precursors each designed to self-assemble into a specific compound. To form a c…
We highlight some links between molecular dynamics and Monte Carlo algorithms used to simulate condensed matter systems. Special attention is paid to the question of sampling the desired statistical ensemble.
Cysteamine-modified silver nanoparticle aggregates has been fabricated for pentachlorophenol (PCP) sensing by surface-enhanced Raman spectroscopy (SERS) using a portable Raman spectrometer. The cysteamine monolayers could preconcentrate PCP close to the substrate surface through the electrostatic interaction, which ma…
Hybrid systems consisting of graphene and various two-dimensional materials would provide more opportunities for achieving desired electronic and optoelectronic properties. Here, we focus on a superlattice composed of graphene and monolayer MoS 2 . The geometric and electronic structures of the superlattice have been…
Carbon nanotube (CNT) nanocomposites based on CNT in a polymer matrix typically have low strain to failure in tensile loading. Furthermore, mixing of more than a few percent of CNT with either molten thermoplastics or monomers in bulk often results in agglomeration of CNT. Here, multiwalled CNT (MWCNT) are mixed with…
Abstract We introduce unconditionally stable finite element approximations for anisotropic Allen–Cahn and Cahn–Hilliard equations. These equations frequently feature in phase field models that appear in materials science. On introducing the novel fully practical finite element approximations we prove their stability a…
We report on the mixed-orbital ground state compounds analogous to the mixed-valence ones. Orbital doublet and singlet ground states of the Fe2+ ion displayed in Moessbauer spectra of the Prussian blue analogues AyFe3-y[Co(CN)6]2xH2O (y<1) are interconverting to each other as temperature changes for A = K, Na. Relativ…
The resonant excitation of an electromagnetic guided mode of a slab structure by exterior radiation results in anomalous scattering behavior, including sharp energy-transmission anomalies and field amplification around the frequency of the slab mode. In the case of a periodically layered ambient medium, anisotropy ser…
Electronic properties of bilayer graphene are distinct from both the conventional two dimensional electron gas and monolayer graphene due to its particular chiral properties and excitation charge carrier dispersions. We study the effect of strain on the electronic structure, the edge states and charge transport of bil…
Samples of amorphous MgSiO_3 annealed at temperature steps leading up to their crystallisation temperature show a rise in photoluminescence activity, peaking at ~450C. The photoluminescence band has a main peak at 595nm and a weaker peak at 624nm. We present laboratory data to show that the maximum in photoluminescenc…