Materials Literature
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The present work is concerned with the manganese complexes of 5,10,15,20-tetraphenylporphyrin and of 5,10,15,20-tetra(3-hydroxyphenyl)porphyrin, which were prepared by metallation of the corresponding porphyrin ligands, and the study of their spectroscopic and photophysical behavior under strongly acidic and alkaline…
The geometries, electronic, and magnetic properties of the 3d transition-metal-doped gold cluster: M@Au 6 clusters (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni) have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that all the gro…
Surgical sutures capable of drug loading and sustained release are important in wound healing applications. In this work, a facile way to incorporate anti-inflammatory drug of ibuprofen in surgical sutures has been established. First, surgical sutures were deposited with multilayer films containing microgels of chemic…
We study Andreev reflection in graphene nanoribbon/superconductor hybrid junctions. By using a tight-binding approach and the scattering formalism we show that finite-size effects lead to notable differences with respect to the bulk-graphene case. At subgap voltages, conservation of pseudoparity, a quantum number char…
Recent reports underline the potential environmental and public health risks linked to the "nano" revolution, yet little is known regarding the environmental fate and impacts of most nanomaterials following release in natural soils and groundwaters. Quantum dots (QDs) are one example of engineered nanomaterials that h…
Co-milling of various carbamazepine (CBZ) polymorphic forms (form I, III and dihydate) with nicotinamide (NIC) was performed in this study to investigate the formation kinetics of carbamazepine−nicotinamide cocrystals (CBZ−NIC) and to evaluate their physical stability. Milling was carried out at room temperature using…
We used density functional theory calculations to examine the initial stages of oxidation of the Pt(111) surface. Consistent with prior studies, our calculations predict that oxygen atoms adsorb on fcc sites and form $p(2\ifmmode\times\else\texttimes\fi{}2)$ and $p(2\ifmmode\times\else\texttimes\fi{}1)$ structures at…
Abstract This work describes the release of copper(II) ions from cellulose fibers, which have been chemically modified by periodate‐induced oxidation of cellulose, followed by covalent attachment of biopolymer chitosan. The release of copper(II) ions has been investigated in physiological fluid (PF) and protein soluti…
A Monte Carlo scheme is described where the secondary electron generation has been incorporated. The initial position of a secondary electron due to Fermi sea excitation is assumed to be where the inelastic collision took place, while the polar and azimuth angles of secondary electrons can be calculated in two differe…
An efficient method for the simulation of strained heteroepitaxial growth with intermixing using kinetic Monte Carlo is presented. The model used is based on a solid-on-solid bond counting formulation in which elastic effects are incorporated using a ball and spring model. While idealized, this model nevertheless capt…
In the framework of multiple-scattering theory, we show that the dispersion relations of certain electromagnetic (EM) and elastic metamaterials can be obtained analytically in the long-wavelength limit. Specific examples are given to the two-dimensional metamaterials with cylindrical inclusions arranged in square and…
The electronic structure of Na-adsorbed graphenes formed on the 6H-SiC(0001) substrate was studied using angle-resolved photoemission spectroscopy with synchrotron photons and ab initio pseudopotential calculations. It was found that the band of the graphenes sensitively changes upon Na adsorption especially at low te…
Chemically modified epitaxial graphene (EG) by azidotrimethylsilane (ATS) was investigated using high-resolution photoemission spectroscopy (HRPES). Through the spectral analysis, we clearly confirmed that EG is modified by thermally generated nitrene radicals and found that the bonding nature between the nitrene radi…
We investigate the interaction between spherical magnetic nanoparticles which present either a single domain or a vortex structure. First the magnetic structure of a uniaxial soft sphere is revisited, and then the interaction energy is calculated from a micromagnetic simulation. In the vortex regime the orientation of…
Thin films of ${\text{Mg}}_{x}{\text{Ti}}_{1\ensuremath{-}x}$ show an optical black state upon hydrogenation. We calculate the dielectric function and the optical properties of ${\text{Mg}}_{x}{\text{Ti}}_{1\ensuremath{-}x}{\text{H}}_{2}$, $x=0.5$, 0.75, and 0.875 using first-principles density-functional theory. We a…
In this work we present a detailed study of the structural and lattice dynamic properties of Y-doped EuMnO3 ceramics (Eu1-xYxMnO3, with 0
We detected concentration-dependent surface-enhanced Raman scattering (SERS) spectra of several label-free proteins (lysozyme, ribonuclease B, avidin, catalase, and hemoglobin) for the first time in aqueous solutions. Acidified sulfate was used as an aggregation agent to induce high electromagnetic enhancement in SERS…
Graphite oxide constitutes a hexagonal carbon network with oxygen atoms in carbon-oxide ether ring formations and hydroxyl molecules. We have studied graphite oxide with a first-principles density functional theory calculation for different oxidation levels. The oxygen atoms form 1,2-ether groups (epoxides) on the car…
We analyze the optical properties of plasmonic nanorod metamaterials in the epsilon-near-zero regime and show, both theoretically and experimentally, that the performance of these composites is strongly affected by nonlocal response of the effective permittivity tensor. We provide the evidence of interference between…
Unlike in linear nanostructures, photocurrent generated in single-layer graphene (SLG) is expected to display two-dimensional characteristics. This allows the investigation of carrier dynamics, in relation to several spatially varying factors (such as the location of photocurrent generation and collection) and the ove…