Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
Using the first principles method, we have investigated the electronic properties of Si-based single-walled nanotubes with different diameters and chiral vectors. The electronic properties show significant difference with those of carbon nanotubes. Si gearlike nanotubes ($g$-NTs) are more stable according to the forma…
TiO2- and gamma-Al2O3-supported Pt catalysts were characterized by HRTEM, XPS, EXAFS, and in situ FTIR spectroscopy after activation at various conditions, and their catalytic properties were examined for the oxidation of CO in the absence and presence of H2 (PROX). When gamma-Al2O3 was used as the support, the cataly…
Dendrimers are a unique class of synthetic macromolecules having a highly branched, three-dimensional, nanoscale architecture with very low polydispersity and high functionality. Structural advantages allow dendrimers to play an important role in the fields of nanotechnology, pharmaceutical and medicinal chemistry. Th…
We report the first controlled synthesis of a layered double hydroxide (LDH) in a water-in-oil reverse microemulsion system. This synthesis of Mg2Al-LDHs was carried out in the reverse microemulsion of NaDDS (sodium dodecyl sulfate)-water-isooctane with water/surfactant molar ratio = 24. This enables us to obtain nano…
Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself is described with the help of Huckel (tight-binding) model with the electron int…
We report magnetotransport measurements on high purity sintered samples of spintronic CrO2 in an unexplored crystallographic regime between 5-300 K. The negative magnetoresistance (MR) as derived from RH isotherms is observed to be unhysteretic up to temperatures as high as 200 K. Between 240-290 K, RH isotherms exhib…
Recently a new propagating mode of coupled charge and spin oscillations was predicted in a two dimensional electron gas with a sufficiently strong Rashba interaction. We show that Coulomb interactions qualitatively modifies the spectrum and increases the characteristic wavelength of this mode by orders of magnitude, b…
Intergranular conduction in half metallic CrO2 is known to occur through a combination of spin dependent tunneling (driven by Coulomb Blockade (CB) effects) together with certain spin independent (SI) hopping processes. We present evidence that in polycrystalline CrO2 with enhanced grain size, both these process (CB e…
It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization structures and hence exchange interactions. Our results for magnetic clusters sup…
Diffusion of small two dimensional Cu islands (containing up to 10 atoms) on Cu(111) has been studied using the newly developed self-learning Kinetic Monte Carlo SLKMC method. It is based on a database of diffusion processes and their energetics accumulated automatically during the implementation of the SLKMC code. Re…
The effect of thermal structural fluctuations on the modulation of the transfer integrals between close molecules is studied using a combination of molecular dynamics simulations and quantum chemical calculations of the transfer integral. We have found that the fluctuations of the transfer integrals are of the same or…
Analysis of the spheroidal modes of vibration of a free elastic sphere show that they can be qualitatively grouped into two categories: primarily longitudinal and primarily transverse. This is not a sharp distinction. However, there is a relatively stark contrast between the two kinds of modes. Primarily transverse mo…
The heterocyclic diazoles 3-amino-1H-isoindole, indazole, imidazole, 4-bromoimidazole, 4-methylimidazole, pyrazole, 4-nitropyrazole, and 4-sulfopyrazole were investigated as corrosion inhibitors of iron in 1 M HCl using ac and dc techniques. The polarization curves showed a decrease in corrosion current for the inhibi…
OBJECTIVE: The purpose of our study was to explore the feasibility and utility of 2D chemical shift imaging (CSI) MR spectroscopy in the evaluation of new areas of contrast enhancement at the site of a previously treated brain neoplasm. MATERIALS AND METHODS: Two-dimensional CSI (point-resolved spectroscopy sequence […
The accurate identification of ligand binding sites in protein structures can be valuable in determining protein function. Once the binding site is known, it becomes easier to perform in silico and experimental procedures that may allow the ligand type and the protein function to be determined. For example, binding po…
We investigated the potential of a nanofiber-based poly(DL-lactide-co-glycolide) (PLGA) scaffold to be used for cartilage reconstruction. The mechanical properties of the nanofiber scaffold, degradation of the scaffold and cellular responses to the scaffold under mechanical stimulation were studied. Three different ty…
Compound semiconductors formed from II–VI or III–VI elements are key materials in plans to harvest energy directly from sunlight in photovoltaic devices. This review summarises the recent advances in thin film deposition and nanocrystallite synthesis. Current work has significant potential for low-cost, scalable solar…
We fit a new gold embedded atom method (EAM) potential using an improved force matching methodology which included fitting to high-temperature solid lattice constants and liquid densities. The new potential shows a good overall improvement in agreement to the experimental lattice constants, elastic constants, stacking…
The BODIPY chromophore can be easily modified by nucleophilic mono- or disubstitution of 3,5-dichloroBODIPY with O-, N-, S- and C-nucleophiles. Absorption and fluorescence spectral data of the new BODIPY derivatives are also reported.
Density-functional calculations of the adsorption of molecular hydrogen on a planar graphene layer and on the external surface of a (4,4) carbon nanotube, undoped and doped with lithium, have been carried out. Hydrogen molecules are physisorbed on pure graphene and on the nanotube with binding energies about 80-90 meV…