Materials Literature
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Density functional theory computations were performed to study the structure and electronic properties of the recently achieved two-dimensional nickel bis(dithiolene) single-layer sheet, as well as its cycloaddition activity with ethylene. The nickel bis(dithiolene) monolayer has a planar and porous network, and elect…
By embedding an azobenzene unit into a chiral scaffold, switching of azobenzene from the trans-(P) isomer to the cis-(P) isomer and back was achieved (black arrows in picture). The embedding leads to a flipping process in which the phenyl rings can only move directly towards one another in the switching process.
Abstract For its application as transparent conductor in light‐emitting diodes and photovoltaic cells, both the in‐plane and out‐of‐plane conductivity of PEDOT:PSS are important. However, studies into the conductivity of PEDOT:PSS rarely address the out‐of‐plane conductivity and those that do, report widely varying re…
Isolated centres versus defect associates in Sm3+-doped CeO2: a spectroscopic investigation, Tiseanu, Carmen, Cojocaru, Bogdan, Avram, Daniel, Parvulescu, Vasile I, Vela-Gonzalez, Andrea V, Sanchez-Dominguez, Margarita
Uniform YF 3:Eu 3+ micro-single crystals with diamond-like, truncated octahedral, and octahedral morphologies have been synthesized by adjusting the molar ratio of KF/Y(NO 3 ) 3 and the amount of dilute HNO 3 through a facile hydrothermal route without using any morphology controlling agent. It has been found that the…
By means of density functional theory computations, we demonstrated that C2H4 is the ideal terminal group for zigzag graphene nanoribbons (zGNRs) in terms of preserving the edge magnetism with experimental feasibility. The C2H4 terminated zGNRs (C2H4-zGNRs) with pure sp(2) coordinated edges can be stabilized at rather…
We present quantum chemical simulations demonstrating graphene precursor formation on bcc (111) transition metal surfaces during the chemical vapor deposition process. We observe that the experimentally reported positive curvature of graphene precursors is a consequence of the natural tendency toward pentagon formatio…
Physisorption on microporous materials has emerged as a promising strategy to store hydrogen for use as an energy carrier. Here, we investigate adsorption of hydrogen in all-silica zeolites ITQ-29 and MFI at low temperatures using molecular simulations. Out of five existing models for hydrogen and its interactions wit…
The understanding of the intimate electronic processes in photochromes is essential to optimize the properties of light-controllable devices. For one of the most studied classes of molecular switches, namely, dithienylethenes, the relative efficiencies of the normal and inverse structures remained puzzling. Indeed, de…
Mollusk shell is one kind of potential biomaterial, but its vague mineralization mechanism hinders its further application. Mollusk shell matrix proteins are important functional components that are embedded in the shell, which play important roles in shell formation. The proteome of the oyster shell had been determin…
Abstract The mechanism and magnitude of the in‐plane conductivity of poly(3,4‐ethy‐lenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) thin films is determined using temperature dependent conductivity measurements for various PEDOT:PSS weight ratios with and without a high boiling solvent (HBS). Without the HBS the…
Methanol is a highly toxic substance, but it is unfortunately very difficult to differentiate from other alcohols (especially ethanol) without performing chemical analyses. Here we report that a composite film prepared from oxoporphyrinogen (OxP) and a layered double hydroxide (LDH) undergoes a visible color change (f…
Treasure OVE: The performance of doped ceria for CO2 adsorption is investigated by oxygen vacancy engineering (OVE), that is, the formation and regeneration of oxygen vacancies. The doping and synthesis methods can be adapted to OVE, while reduction with hydrogen effectively restores the number of oxygen vacancies bac…
The effect of added Mo, WC, and ZrO2 nanopowders on the graphitization of diamond grains in metal–matrix composites was studied by Raman spectroscopy. In the presence of Mo and ZrO2 nanoadditives, the graphitization process was found to get intensified. But the addition of WC nanopowder was found to suppress the graph…
Monolayer-protected gold nanoparticles (AuNPs) are a promising new class of nanomaterials with applications in drug delivery, self-assembly, and biosensing. The versatility of the AuNP platform is conferred by the properties of the protecting monolayer which can be engineered to tune the surface functionality of the n…
Hydrophobic nanocrystals with various shape, size, and chemical composition were successfully functionalized by poly(amino acid) with one particle per micelle without aggregation or precipitation via a facile, general, and low-cost strategy. Via simply tuning the pH value, multifunctional nanocomposites consisting of…
A study of the morphology and the mechanical properties of the mesomorphic form of isotactic polypropylene (iPP) that crystallizes in samples of different stereoregularity prepared with metallocene catalysts is reported. Highly isotactic samples slowly crystallized from the melt in the α form show the typical lamellar…
ABSTRACT Electrospinning is a versatile method for spinning various polymers into nanoscale fibers. Nanofibers produced by electrospinning or other methods show enhanced properties such as high surface area to volume ratio, flexibility in surface functionalities, and mechanical properties. To increase their practical…
The phase-field method is gradually exploiting new research areas, and the demand for the ability to simulate larger domains is increasing continuously with the move towards massive parallel computation. We emphasize the efficient usage of high-performance computing resources by investigating the scaling behavior of 1…
Minerals of biogenic origin form and crystallize from aqueous environments at ambient temperatures and pressures. The in vivo environment either intracellular or intercellular, contains many components that modulate both the activity of the ions which associate to form the mineral, as well as the activity and structur…