Materials Literature
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Atomic scale density functional calculations are used to predict the behaviour of defects in uranium mononitride (UN). Two different density functional codes (VASP and CASTEP) were employed with supercells containing from 8 to 250 atoms (providing a significant range of defect concentrations). Schottky and nitrogen Fr…
An important frontier in both metallurgy and mechanics is the development of a modelling framework that accurately represents length-scale effects and dislocation structure. Emerging mechanics formulations incorporate a length scale tied to distortion gradients aimed at modelling the effects from geometrically necessa…
Lead borate based glasses have been analyzed using Raman and infrared spectroscopy. The formation of different borate groups and the direction of BO3 <--> BO4 conversion strongly depends on the PbO- and/or PbF2-to-B2O3 ratio in chemical composition. PbF2-PbO-B2O3 based glasses containing Er3+ ions have been studied af…
We show that surface electromagnetic waves (SEMWs) propagating along two-dimensional (2D) interfaces separating different metamaterials can behave analogously to 3D electromagnetic waves in either usual or left-handed media, depending on the permeabilities and/or permittivities of the two materials forming the interfa…
There has long been confusion regarding the origin and temperature dependence of surface energetics and its responsibility for the processes and phenomena at a surface. From the perspective of bonds broken and its consequences on the remaining bonds of the undercoordinated surface atoms, we suggested herewith two esse…
Abstract Two novel complexes based on the Keggin POMs modified by the Cu(4,4′‐bipy) moiety, {[Cu(4,4′‐bipy)] 3 [HSiMo 12 O 40 ]} · 1.5H 2 O ( 1 ) and {[Cu(4,4′‐bipy)] 4 [SiW 12 O 40 ]} · 3H 2 O ( 2 ) (bipy = bipyridine), have been hydrothermally synthesized and characterized by routine physical methods and single‐crys…
This report introduces a Monte Carlo simulation method to quantitatively deconvolute the size-dependent UV−vis absorption spectra of colloidal semiconductor nanocrystals. The method was experimentally verified and then applied for studying the transition stage from net dissolution to Ostwald ripening of CdS nanocrysta…
Nanocrystalline Ba0.97Ca0.03SO4 : Eu having a grain size of 58 nm has been prepared and a comparative study has been done with its corresponding microcrystalline form. The thermoluminescence (TL) glow curve of the nanophosphor has a prominent peak at 161 °C and a very small hump at 225 °C. The TL sensitivity of the na…
Create and protect: The cavity shell of a molybdenum/tungsten-storage protein acts as a polytopic host for several types of polyoxotungstate guests, which occur as individual clusters (one shown: yellow W, red O, ribbons protein) that are noncovalently or weakly bonded to the host. The formation of the guests is templ…
We present a mechanism of high-temperature sublimation of carbon nanotubes that does not destroy their ordered makeup even upon significant loss of mass. The atoms depart to the gas phase from the pentagon-heptagon dislocation cores, while the bond disruption is immediately repaired, and the 5|7 seamlessly propagate t…
Abstract Activated layered double hydroxides (LDHs) with high crystallinity, obtained by calcination/rehydration of LDH precursors synthesized by urea decomposition, have higher catalytic activity in acetone self‐condensation and Knoevenagel reactions than less crystalline materials obtained from LDH precursors synthe…
A series of donor-acceptor chromophores was prepared in which the spacer separating 4-dimethylanilino (DMA) donor and C(CN)(2) acceptor moieties is systematically varied. All of the new push-pull systems, except 4 b, are thermally stable molecules. In series a, the DMA rings are directly attached to the central spacer…
The self-assembly of a dehydrophenylalanine containing dipeptide (see figure), yielding highly ordered nanotubular structures, is discussed. The tubes are longer and thinner than previously reported peptide-based tubular structures; they are stable to boiling-water temperatures, different pH conditions, and to a highl…
We study electron and hole injection processes in a forward biased p–n junction electrically induced in a graphene heterostructure with split gates and calculate the ac conductivity associated with the interband and intraband transitions under the conditions of population inversion. It is shown that the net conductivi…
We report a new biphasic crystalline wurtzite/zinc-blende homostructure in gallium nitride nanowires. Cathodoluminescence was used to quantitatively measure the wurtzite and zinc-blende band gaps. High resolution transmission electron microscopy was used to identify distinct wurtzite and zinc-blende crystalline phases…
We have devised an original laboratory experiment where we investigate the frictional behaviour of a single crystal salt slider over a large number of deformation cycles. Because of its physical properties, salt, a surrogate for natural faults, allows for friction and plastic deformation and pressure solution creep to…
In a rather contradictory situation regarding magnetic data on Co-doped ZnO, we have succeeded in fabricating high-quality single crystalline Zn1-xCoxO (x=0.003-0.07) thin films. This gives us the possibility, for the first time, to examine the it intrinsic magnetic properties of ZnO:Co at a quantitative level and the…
An approach is presented for theoretical calculations of the Debye-Waller factors in x-ray absorption spectra. These factors are represented in terms of the cumulant expansion up to third order. They account respectively for the net thermal expansion $σ^{(1)}(T)$, the mean-square relative displacements $σ^2(T)$, and t…
We have carried out a comparative study of the electronic specific heat and electronic structure of $α$ and $δ$-plutonium using dynmical mean field theory (DMFT). We use the perturbative T-matrix and fluctuating exchange (T-matrix FLEX) as a quantum impurity solver. We considered two different physical pictures of plu…
A series of aluminum ethyls and isopropoxides based upon N,N,O,O-tetradentate Schiff base ligand framework have been prepared. X-ray diffraction analysis and 1 H NMR confirmed that these Schiff base aluminum ethyls and isopropoxides were all monomeric species with a five-coordinated central aluminum in their solid str…