Materials Literature
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CdSe nanocrystals (NCs) capped by organic ligands are studied at the atomistic level using classical molecular simulations. We show for the first time that the NC−ligand bond strength can be explained using a simple model based on electrostatic interactions. The computed binding energies in vacuum for amine, thiol, th…
First-principles calculations are used to investigate the effects of the epitaxial strain on the structure of the perovskite oxide ${\text{CaTiO}}_{3}$. At 1.5% tensile strain, we find an epitaxial orientation transition between the $ab\text{\ensuremath{-}}ePbnm$ phase favored for compressive strains and the $c\text{\…
We study numerically frictionless ellipse packings versus the aspect ratio alpha, and find that the jamming transition is fundamentally different from that for spherical particles. The normal mode spectra possess two gaps and three distinct branches over a range of alpha. The energy from deformations along modes in th…
Two flavors: Intra- and intermolecular spin–spin interactions of unpaired electrons coexist and correlate in stacks of phenalenyl-based singlet biradicals. The electronic structure of the one-dimensional π–π chain is best represented by the superposition of formulas A and B in terms of the resonating valence-bond (RVB…
We consider the anomalous thermoelectric transport in gapped single and bilayer graphene where the gap may be due to broken inversion symmetry. In the presence of the gap, nontrivial Berry phase effects can be shown to mediate a transverse thermoelectric voltage in response to an applied temperature gradient even in t…
A phase diagram is a graph in parameter space showing the phase boundaries of a many-particle system. Commonly, the control parameters are chosen to be those of the (generalized) canonical ensemble, such as temperature and magnetic field. However, depending on the physical situation of interest, the (generalized) micr…
Simulation of chemical activity of corrugated graphene within density functional theory predicts an enhancement of its chemical activity if the ratio of height of the corrugation (ripple) to its radius is larger than 0.07. Further growth of the curvature of the ripples results in appearance of midgap states which lead…
We report evidence of the formation of small atomic copper clusters, Cu(n), by the microemulsion technique, and how their size can be controlled by adjusting the percentage of the reducing agent used. Copper clusters were characterized by UV-visible spectrophotometry and atomic force microscopy. Photoluminescent coppe…
Abstract The still undiscovered fluid ferroelectric nematic phase is expected to exhibit a much faster and easier response to an external electric field compared to conventional ferroelectric smectic liquid crystals; therefore, the discovery of such a phase could open new avenues in electro‐optic device technology. He…
Filling a gap in the literature, this crucial publication on the renowned Lifshitz-Slezov-Wagner Theory of first-order phase transitions is authored by one of the scientists who gave it its name. Prof Slezov spent decades analyzing this topic and obtained a number of results that form the cornerstone of this rapidly d…
The superconductor ${\text{Sr}}_{4}{\text{V}}_{2}{\text{O}}_{6}{\text{Fe}}_{2}{\text{As}}_{2}$ with transition temperature at 37.2 K was successfully fabricated. It has a layered structure with the space group of $p4/nmm$ and with the lattice constants $a=3.9296\text{ }\text{\AA{}}$ and $c=15.6732\text{ }\text{\AA{}}$…
By combination of Nb(5+) (having a d(0) electronic configuration) and the lone-pair-containing iodate anion, a new SHG material, BaNbO(IO(3))(5), has been prepared. It exhibits a very large SHG response (approximately 14 times that of KH(2)PO(4) and approximately 660 times that of alpha-SiO(2)) and is phase-matchable.…
The critical behavior at the paramagnetic to ferromagnetic phase transition in ${\text{Pr}}_{0.5}{\text{Sr}}_{0.5}{\text{MnO}}_{3}$ is studied using techniques such as modified Arrott plot, Kouvel-Fisher plot, and critical isotherm analysis. Though the nature of this transition is found to be of second order, the esti…
Abstract Thermoelectric power sources have consistently demonstrated their extraordinary reliability and longevity for deep space missions and small unattended terrestrial systems. However, more efficient bulk materials and practical devices are required to improve existing technology and expand into large‐scale waste…
We propose to use transformation optics to generate a general illusion such that an arbitrary object appears to be like some other object of our choice. This is achieved by using a remote device that can transform the scattered light outside a virtual boundary into that of the object chosen for the illusion, irrespect…
Abstract A series of hyperbranched polystyrene copolymers were synthesized by atom transfer radical self‐condensing vinyl copolymerization (ATR‐SCVCP) of p ‐chloromethylstyrene (CMS) and styrene using the complex CuCl/2,2′‐bipyridyl as catalyst. The composition and structures of these hyperbranched polystyrene copolym…
Abstract A novel, simple synthetic strategy for the preparation of crosslinked polymers with significant antioxidant properties is proposed. Ferulic acid (FA), a well‐known antioxidant compound, due to its reactivity toward free radical process, was inserted into a polymeric network with methacrylic acid (MAA) and eth…
Using a recently-proposed mathematical model for intercalation dynamics in phase-separating materials [Singh, Ceder, Bazant, Electrochimica Acta 53, 7599 (2008)], we show that the spinodal and miscibility gaps generally shrink as the host particle size decreases to the nano-scale. Our work is motivated by recent exper…
Shape asymmetries in nominally circular nanomagnets provide a potential means for vortex chirality control. However, in realistic arrays their effects are challenging to probe since asymmetric magnetization reversal processes are often averaged to include distributions over all angles. Here we investigate how shape as…
In this paper, we present the synthesis and characterisation of two new mesogenic homologous series, β-chloroethyl 4-(4′-n-alkoxyphenylazo) benzoates (I) and the β-chloroethyl [4-(4′-n-alkoxybenzoyloxy)phenylazo]-4”-benzoates (II), containing a terminal β-chloro ethyl chain. Series I was synthesised by alkylation of β…