Materials Literature
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Innocence lost: The IR spectra of Au/CO complexes adsorbed on of a MgO(001) film differ from the corresponding neutral Au clusters. Calculations indicate this shift of 200–250 cm−1 can be associated with a negative charge on the Au/CO complex. For Au/CO complexes on so-called color centers a charge transfer is expecte…
Carbon nanotubes (CNT) nanocomposites used for thin-film transistors (TFTs) provide one of the first technologically-relevant test beds for two-dimensional heterogeneous percolating systems. The characteristics of these TFTs are predicted by considering the physics of heterogeneous finite-sized networks and interfacia…
Easy does it: Easily handled and environmentally safe oxone generates singlet oxygen which effects the simple and selective oxidative de-aromatization of para-alkyl phenols 1 into para-peroxyquinols 2 under very mild conditions with good to excellent yields. A one-pot access to para-quinols 3 from 1 is also possible a…
Abstract Changes in solubility and molecular properties of protein films obtained from soy protein isolate (SPI) solutions at different pH values (2, 8 and 11) were investigated to study protein behavior during film formation. Proteins retained their native conformation in films at pH 8, but were partially or extensiv…
We report an experimental method that clearly determines the sensing mechanism of carbon-nanotube field effect transistors. The nanotube/electrode contacts are covered with a thick and long passivation layer that hinders their exposure to chemicals in a controlled fashion, leaving only the midsection of the nanotube e…
By means of combined ab initio and semiempirical simulations, the charge transmission properties of potassium- and nitrogen-doped nanotubes are compared. The backscattering efficiency of adsorbed potassium is shown to be much weaker, owing to a shallower impurity potential well that weakly traps the induced quasibound…
The principal obstacle to long-time operation of silicon detectors at the highest energies in the next generation of experiments arises from bulk displacement damage which causes significant degradation of their macroscopic properties. The analysis of the behaviour of silicon detectors after irradiation conduces to a…
Strong anomalies of the thermal expansion coefficients at the magnetic and ferroelectric transitions have been detected in multiferroic $R{\mathrm{Mn}}_{2}{\mathrm{O}}_{5}$. Their correlation with anomalies of the specific heat and the dielectric constant is discussed. The results provide evidence for the magnetic ori…
High-strain piezoelectric materials are often ceramics with a complicated constitution. In particular, PZT is used with compositions near to a so-called morphotropic phase boundary, where not only different variants of the same phase (domains), but different phases may coexist. Micro-mechanical models for ferroelectri…
The {\em around-mean-field} LSDA+U correlated band theory is applied to investigate the electronic and magnetic structure of $fcc$-Pu-Am alloys. Despite a lattice expansion caused by the Am atoms, neither tendency to 5$f$ localization nor formation of local magnetic moments on Pu atoms in Pu-Am alloys are found. The $…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent GW approximation (QpscGW). It is based on a kind of self-consistent perturbation…
Density functional calculations combined with thermodynamical modeling have been used to investigate defect formation in a perovskite-structured oxide in equilibrium with an oxygen containing atmosphere. We have calculated the electronic structure and formation energies for anion and cation vacancies and for Ga, Gd, I…
Abstract Mechanical properties of wood plastic composites (WPCs) manufactured from sawdust and virgin and/or recycled plastics, namely high density polyethylene (HDPE) and polypropylene (PP), were studied. Sawdust was prepared from beech industrial sawdust by screening to the desired particle size and was mixed with d…
In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important experimental phenomena associated with these processes, followed by a number of theore…
We perform real-time measurements of the net contact area between two blocks of like material at the onset of frictional slip. We show that the process of interface detachment, which immediately precedes the inception of frictional sliding, is governed by three different types of detachment fronts. These crack-like de…
By photothermomodulatoin method the comparative study of thermal diffusivity of absorbing coating for sensitive elements of pyroelectric detectors of radiation formed from metal dispersion layer blacks, dielectric paint blacks and carbon nanotubes paint blacks has been performed. Prospects of using carbon nanotubes ba…
We present a study of the dynamical behavior of a Ziff-Gulari-Barshad model with CO desorption and lateral diffusion. Depending on the values of the desorption and diffusion parameters, the system presents a discontinuous phase transition between low and high CO coverage phases. We calculate several points on the coex…
We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic systems, and show how it is related to other methods that are useful in particular…
We report first principles density functional calculations of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3). Visualization of the Born charge tensors as charge ellipsoids have provided microscopic insights on the factors governing piezoelectric enhancements with pola…
A superlattice-like structure (SLL) incorporating two nonpromising phase change materials was applied to phase change random access memory (PCRAM) cell. A properly designed SLL structure could balance both the phase change speed and stability of a PCRAM. Moreover, SLL PCRAM cells exhibited lower programming current an…