Materials Literature
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The truncation of angular momentum expansions in the Korringa–Kohn–Rostoker Green-function method introduces a charge normalization error and disallows calculation of the Fermi level and the charge density in a consistent manner. It is shown how this error can be compensated by Lloyd's formula, in particular if this f…
New routes for the synthesis of mono tetraaryl porphyrinato hafnium(IV) complexes, Hf(IV)Por(L)(2), are reported, where the secondary ligands, L, are determined by the method of purification. These synthetic routes cater to the solubility of the macrocycles and provide access to Hf(IV) complexes of meso tetraaryl porp…
The functionalisation of phthalocyanines and subphthalocyanines by transition-metal-catalysed reactions is reviewed.
We study the electronic structure of three-dimensional nanoporous $\mathrm{Ce}{\mathrm{O}}_{2\ensuremath{-}x}$ monoliths (aerogels) by soft x-ray absorption near-edge structure (XANES) spectroscopy. Atomic multiplet calculations are used to interpret high-resolution $\mathrm{Ce}\phantom{\rule{0.2em}{0ex}}{M}_{4,5}$- a…
Europium doped zinc oxide nanoparticles have been synthesized using a chemical route. The amount of doped europium was varied which shows the changes in the photoluminescence (PL) intensity. The post synthesis annealing effect on the properties of ZnO nanoparticles has also been investigated. In general, PL is broad a…
We describe the vapor-phase reaction (at room temperature and 40-45% relative humidity) of silicon wafers with the azeotropic mixture of trimethylchlorosilane and tetrachlorosilane. Water contact angle analysis indicates that surfaces become nearly perfectly hydrophobic (thetaA/thetaR > or =176 degrees/> or =176 degre…
This paper reports on the results from the investigation into the pH sensitivity ofnovel PANI/PVB/PS3 composite films. The conductimetric sensing mode was chosen as itis one of the most promising alternatives to the mainstream pH-sensing methods and it is theleast investigated due to the popularity of other approaches…
The effects of intrinsic spin-orbit and Coulomb interactions on low-energy properties of finite width graphene armchair ribbons are studied by means of a Dirac Hamiltonian. It is shown that metallic states subsist in the presence of intrinsic spin-orbit interactions as spin-filtered edge states, in contrast with the i…
Manganese oxides are important materials in many applications. We describe, for the first time, the facile one-pot synthesis of highly crystallined λ-MnO 2 nanodisks assembled from nanoparticles through a novel wet chemical route. Morphology evolutions, magnetic properties, and phase transitions are also studied by tr…
Abstract Multi‐walled carbon nanotube (MWCNT) modified by vinyltriethoxysilane (VTES) via free radical reaction has been prepared (poly (vinyltriethoxysilane) modified MWCNTs, PVTES‐MWCNT). Precursor of polyimide, polyamic acid has been synthesized by reacting 4,4′‐oxydianiline with 3,3′,4,4′‐benzophenone tetracarboxy…
We theoretically and experimentally investigated the optical response of a thin metal nanotorus in the visible range. The close formulas describing the extinction cross sections of a torus are obtained in the nonretarded approximation. We demonstrate a good agreement between numerical simulations and experimental data…
Density functional theory calculations within the generalized-gradient approximation are used to establish the ground-state structure, equilibrium structural parameters, and electronic structure for MBeH(3) phases. From the 24 structural arrangements used as inputs for structural optimization calculations, the ground-…
A new type of polypyridine ligand containing coupled bis(2-pyridyl) and cyanoethylthio-protected dithiolene, 4,5-bis(2-cyanoethylthio)-2-bis(2-pyridyl)methylene-1,3-dithiole (BPyDT(SCH 2 CH 2 CN) 2, 3 ), two mononuclear complexes, BrRe(CO) 3 (BPyDT(SCH 2 CH 2 CN) 2 ) ( 4 ) and BPyDTS 2 Pt(dbbpy) ( 7 ), and one homodin…
Self-assembled cyclic boron-dipyrrin oligomers 3-5 obtained by the reaction of catecholyldipyrrin with boron trichloride were characterized by 1H NMR, MALDI-TOF MS, and X-ray measurements and the interaction between 3 and alkali metal ions was examined.
Abstract Conditions of synthesis of poly(ethylene phosphates) in reaction of H 3 PO 4 with HOCH 2 CH 2 OH (EG), the actual path of polycondensation, and structure of the obtained polymers (mostly oligomers) and kinetics of reaction are described. Preliminary kinetic information, based on the comparison of the MALDI‐TO…
We report on the photoconductivity properties of devices based on ZnO nanoparticles for UV detection. The nanoparticles were synthesized by organometallic chemistry, self-assembled on Si substrates covered by inter-digited metallic electrodes and annealed at 200 °C. The photoconductivity of these devices was measured…
We repeatedly experienced difficulties in obtaining pure protein of a defined oligomeric state when expressing domains that consist partially or entirely of coiled coils. We therefore modified an established expression vector, pASK-IBA, to generate N- and C-terminal fusions of the cloned domain in heptad register with…
Density functional theory calculations have been used to study relaxed interstitial configurations in FeCr alloys. The ionic and electronic ground states of 69 interstitial structures have been determined. Interstitials were placed in alloys with up to $14\phantom{\rule{0.3em}{0ex}}\mathrm{at.}\phantom{\rule{0.2em}{0e…
Hierarchical mesoporous alumina fiber was synthesized by using collagen fiber as the template, and characterized by means of scanning electron microscopy, transmission electron microscopy, N2 adsorption techniques, X-ray photoelectron spectroscopy, and X-ray diffraction. The alumina fiber obtained is approximately 1-4…
Abstract Poly(ethyleneimine) (PEI) microcapsules were prepared via the method of glutaraldehyde (GA)‐mediated covalent layer‐by‐layer (LbL) assembly, which utilized GA to cross‐link the adsorbed PEI layer and to introduce free aldehyde group on the surface for the next PEI adsorption on MnCO 3 microparticles, followed…