Materials Literature
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Uncooled microbolometer technology has shown dramatic improvements in recent years as tens of thousands of imaging systems have been delivered. This paper outlines the performance limits that must be overcome to continue to achieve performance improvements.
Isometric pyrochlore, ${\mathrm{A}}_{2}{\mathrm{B}}_{2}{\mathrm{O}}_{7}$, with compositions in the ${\mathrm{Y}}_{2}{(\mathrm{Ti},\mathrm{Sn},\mathrm{Zr})}_{2}{\mathrm{O}}_{7}$ ternary system, are of particular interest because there are dramatic changes in properties, such as ionic conductivity, and response to radia…
Binuclear Cu proteins play vital roles in O(2) binding and activation in biology and can be classified into coupled and noncoupled binuclear sites based on the magnetic interaction between the two Cu centers. Coupled binuclear Cu proteins include hemocyanin, tyrosinase, and catechol oxidase. These proteins have two Cu…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT) implemented in the TranSIESTA package to obtain a full ab initio self-consiste…
I show that a model for the interaction of magnetic domains that includes a short range ferromagnetic and a long range dipolar anti-ferromagnetic interaction reproduces very well many characteristic features of two-dimensional magnetic domain patterns. In particular bubble and stripe phases are obtained, along with po…
$\mathrm{Co}$-doped $\mathrm{ZnO}({\mathrm{Co}}_{x}{\mathrm{Zn}}_{1\ensuremath{-}x}\mathrm{O})$ is of potential interest for spintronics due to the prediction of room-temperature ferromagnetism. We have grown epitaxial ${\mathrm{Co}}_{x}{\mathrm{Zn}}_{1\ensuremath{-}x}\mathrm{O}$ films on ${\mathrm{Al}}_{2}{\mathrm{O}…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain close to the theoretical strength, the results show that these defects weaken t…
Photoelectron spectra of aromatic anhydrides and imides like PTCDA (perylene-tetracarboxylic dianhydride), PTCDI (perylene-tetracarboxylic diimide), and NDCA (naphthalene-dicarboxylic anhydride) on smooth single crystal surfaces show complex double peak structures in both the O1s and the anhydride C1s range. The peak…
Liquid phase epitaxy of gallium arsenide (LPE GaAs) has been investigated intensively from the late 1960's to the present and has now a special place in the manufacture of wide band, compound semiconductor radiation detectors. Although this particular process appears to have gained prominence in the last three decades…
This paper reports state-of-the-art electronic structure calculations of La adsorption on the Si(001) surface. We predict La chains in the low coverage limit, which condense in a stable phase at a coverage of 1/5 monolayer. At 1/3 monolayer we predict a chemically rather inert, stable phase. La changes its oxidation s…
A Monte Carlo code for indexing powder diffraction patterns is presented. Cell parameters are generated randomly and tested against an idealized powder profile generated from the extracted d’s and I’s. Limits with this program in solving problems associated with zeropoint errors and impurity lines are examined. Most p…
An ill-defined hyperbranched multiarm copolymer (see picture) with a high hydrophilic fraction (>60 %) self-assembles in water to form giant polymer vesicles (branched polymersomes). The size of the branched polymersomes can be easily controlled by adjusting the hydrophilic fraction of the copolymer, with the average…
The aim of this review is to show the relationships between the structure, the process, and the properties of biodegradable multiphase systems based on plasticized starch (PLS), the so‐called “thermoplastic starch.” These mutiphase materials are obtained when associating association between plasticized starches and ot…
Since metallic surface states on (111) noble metals are free-electron like, their propagators can be evaluated analytically. Since they are well-screened, one can use simple tight-binding formalism to study their effects. The needed phase shifts can be extracted from experiment. Hence, one can now make quantitative pr…
X-ray absorption near-edge structure (XANES) signals at the oxygen K edge in polycrystalline α-MoO 3 and amorphous a-MoO 3 thin film were analysed within the full-multiple-scattering (FMS) formalism. Significantly different XANES signals were found for non-equivalent oxygen atoms in low-symmetry layered-type α-MoO 3 s…
The growth morphology of paracetamol is known to show a strong supersaturation dependence. Most morphology prediction methods, like the attachment energy method, cannot include this dependence in their prediction. Monte Carlo simulations are able to use the supersaturation as an input parameter and can also include th…
We analyse the slowing down of the structural relaxation dynamics of polymers in terms of the Adam and Gibbs theory. We consider a previously derived general relation between the configurational and the excess entropy, which was used to derive an analytical equation for the dependence of the structural relaxation time…
Bacterial acetone carboxylase catalyzes the ATP-dependent carboxylation of acetone to acetoacetate with the concomitant production of AMP and two inorganic phosphates. The importance of manganese in Rhodobacter capsulatus acetone carboxylase has been established through a combination of physiological, biochemical, and…
Abstract Extremely high benzyl acetate selectivity (ca. 94%) at a toluene conversion of ca. 60% was achieved over Pd–Cu–TiO2 catalyst for the first time by gas phase acetoxylation of toluene with good long-term stability.
The finite length of polymer chains affects both the static and the relaxation properties of the density of the melt state. These have been investigated by molecular-dynamics simulations of a Lennard-Jones model with fixed bond length. Under isothermal–isobaric conditions the density increases with the molecular weigh…