Materials Literature
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First principles electronic structure investigations of the oxygen diffusion into neutral, cationic, and dicationic oxygen vacancies on MgO(100) surfaces have been carried out within a density functional theory cluster-embedding approach. The transition states and activation barriers for the oxygen diffusion were dete…
Abstract Ab initio density functional calculations were performed for a toroidal carbon C 120 nanostructure. Hydrogen molecules, n = 1–15, were added inside the nanotorus and for each one of these systems a geometry optimization was obtained. The cohesive energy shows that these structures are energetically stable. Fo…
Recently we have shown that the reduction in the photoluminescence linewidth of many deep luminescence centers in highly enriched $^{28}\text{S}\text{i}$ results in well-resolved isotopic fingerprints. This allows for a better characterization of a defect center, as not only the involvement of a specific element but a…
Mimicking the ideal cloak, which is anisotropic and inhomogeneous, can be achieved by alternating homogeneous isotropic materials, whose permittivity and permeability of each isotropic coating can be determined from effective medium theory. An improved two-fold method is proposed by optimally discretizing the cloak an…
The authors present here a summary of their investigations of ultrathin films formed by gold nanoclusters embedded in polymethylmethacrylate polymer. The clusters are formed from the self-organization of subplantated gold ions in the polymer. The source of the low energy ion stream used for the subplantation is a unid…
Flavonoids and alkaloids are two major classes of plant compounds with biological activities, and they usually coexist in many medicinal herbs. In this study, a novel collagen fiber adsorbent (CFA) was prepared, and its application for adsorption chromatography separation of flavonoids and alkaloids was systematically…
We study collective spin excitations of a magnetically ordered state in a multicomponent system composed of both itinerant electrons and local moments. Here the induced spin-density-wave (SDW) ordering of itinerant electrons and the collinear antiferromagnetic ordering of local moments are locked together via a Hund's…
Abstract We investigate the transport properties (IxV curves and zero bias transmittance) of pristine graphene nanoribbons (GNRs) as well as doped with boron and nitrogen using an approach that combines nonequilibrium Green's functions and density functional theory (DFT) [NEGF‐DFT]. Even for a pristine nanoribbon we v…
We develop the irreversible thermodynamic basis of the phase field model, which is a mesoscopic diffuse interface model that eliminates interface tracking during phase transformations. The phase field is an auxiliary parameter that identifies the phase; it is continuous but makes a transition over a thin region, the d…
Abstract Quantum mechanical simulations of a variety of inorganic and organic emeraldine salts (doping agents HCl, HBr, H 2 SO 4 , MSA, BSA, and CSA) in bipolaron and polaron form with account of solvents of different polarity (chloroform, m ‐cresol, and water) are reported for the first time. The models are based on…
Abstract The capabilities of a plasma‐assisted technique based on electrical discharge in liquids for synthesis of N‐doped and In–N codoped ZnO nanocrystals have been analyzed. The synthesis was carried out in a reactor containing aqueous ammonium nitrate solution of 0.001 M concentration. The pulsed‐spark discharges…
Excitation of the peripheral Zn porphyrin units in a noncovalent five-porphyrin array, formed by gable-like zinc(II) bisporphyrins and a central free-base meso-tetrakis(4-pyridyl)porphyrin in a 2:1 ratio, (ZnP(2))(2).(TPyP), does not lead to a quantitative sensitization of the luminescence of the free-base porphyrin a…
Abstract Hexa‐armed star‐shaped poly(ε‐caprolactone)‐ block ‐poly( L ‐lactide) (6sPCL‐ b‐ PLLA) with dipentaerythritol core were synthesized by a two‐step ring‐opening polymerization. GPC and 1 H NMR data demonstrate that the polymerization courses are under control. The molecular weight of 6sPCLs and 6sPCL‐ b ‐PLLAs…
Silicate glasses are known to experience anomalous plastic behavior at micron scales: (1) they exhibit densification when flowing plastically; and (2) hydrostatic pressure affects the yield point. We have previously shown that densification maps are useful to infer a reliable constitutive law for the plastic response…
Abstract Organic soluble and conducting polyaniline (PANI)‐grafted multiwalled carbon nanotube (MWNT) nanocomposites were synthesized by in situ emulsion polymerization. Dodecyl benzene sulfonic acid (DBSA) acted as both a dopant and emulsifier, and phenylamine groups grafted on the surface of the MWNTs via amide bond…
It has been shown that scanning transmission electron microtomography (STEMT) is quite effective for observing specimens with thicknesses on the order of micrometers in three dimensions (3D). In STEMT, the specimen is scanned using a focused electron beam, and the electrons from the convergence point are detected at t…
Sn doped CuO nanotubes were synthesized by thermal oxidization of Cu/SnO(2) core-shell nanowires in air through the Kirkendall effect. The Cu/SnO(2) core-shell nanowires were sequentially electrodeposited by forming a SnO(2) shell followed by electrodeposition of the Cu core. After thermal treatment in air, the core-s…
The NMR nuclear shielding tensors for the series LaX(3), with X = F, Cl, Br and I, have been computed using two-component relativistic density functional theory based on the zeroth-order regular approximation (ZORA). A detailed analysis of the inverse halogen dependence (IHD) of the La shielding was performed via deco…
Abstract Combustion and smoke emission properties of PVC compounds, modified with copper (II), molybdenum, and zinc oxides, were studied using cone calorimeter, limiting oxygen index (LOI) and thermogravimetry coupled with mass spectrometry (TG/MS). Results showed that the metal oxides have a very significant effect o…
Abstract Based on traditional idea of molecular coupling effect, surface modifiers were helpful to improve the performances of inorganic/organic composites. However, it was also widely accepted that the content of surface modifier should be controlled in a suitable range, and more or less modifiers could not reach to…