Materials Literature
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The high-pressure behavior of KIO(3) was studied up to 30 GPa using single crystal and powder x-ray diffraction, Raman spectroscopy, second harmonic generation (SHG) experiments and density functional theory (DFT)-based calculations. Triclinic KIO(3) shows two pressure-induced structural phase transitions at 7 GPa and…
We propose deformations of inherent structures as a suitable tool for detecting structural changes underlying the onset of cooperativity in supercooled liquids. The non-affine displacement (NAD) field resulting from the applied deformation shows characteristic differences between the high temperature liquid and superc…
The structural, electronic, phonon dispersion and thermodynamic properties of MHCO(3) (M = Li, Na, K) solids were investigated using density functional theory. The calculated bulk properties for both their ambient and the high-pressure phases are in good agreement with available experimental measurements. Solid phase…
: Nanocrystals are widely studied for their tunable optical properties, most importantly increased luminescence efficiency and emission energy. Quantum confinement effects are found for many different types of nanocrystals, and these introduce a relation between the emission wavelength and the size of nanocrystals. Wh…
We simulate structural phase behavior of polymer-grafted colloidal particles by molecular Monte Carlo technique. The interparticle potential, which has a finite repulsive square-step outside a rigid core of the colloid, was previously confirmed via numerical self-consistent field calculation. This model potential is p…
Highly crystalline Cu(9)S(5) (Cu(1.8)S), CuSe, PbS, and PbSe are obtained by reacting the elements in 2-mercaptoethanol as the solvent for 24 h at room temperature. The elemental reactions of copper and lead with sulfur in ethylene glycol were successful, yielding CuS and PbS, respectively. Metal sulfide formation was…
Zinc oxide nanowire arrays were hydrothermally grown on a Si(100) substrate coated with randomly oriented seed crystallites to characterize the process of geometrical selection. The theory suggests that randomly oriented rod-like crystallites can be grown into a film or array of nanowires with the maximal growth rate…
An isostructural series of dinuclear chromium(III)-lanthanide(III) clusters is formed by fluoride abstraction of cis-[CrF2(phen)2](+) by Ln(3+) resulting in LnF3 and methoxide-bridged Cr-Ln clusters (Ln = Nd (1), Tb (2), Dy (3)) of formula [Cr(III)(phen)2(μ-MeO)2Ln(NO3)4]·xMeOH (x = 2-2.73). In contrast to fluoride, m…
We calculate the density of photon states (DOS) of the normal modes in dye-doped chiral nematic liquid crystal (LC) cells in the presence of various loss mechanisms. Losses and gain are incorporated into the transmission characteristics through the introduction of a small imaginary part in the dielectric constant perp…
Abstract An ultimate goal of material scientists is the prediction of the thermodynamics of tailored materials solely based on first principles methods. The present work reviews recent methodological developments and advancements providing thereby an up‐to‐date basis for such an approach. Key ideas and the performance…
High-temperature superconductivity remains arguably the greatest enigma of condensed matter physics. The discovery of iron-based high-temperature superconductors [ 1 , 2 ] has renewed the importance of understanding superconductivity in materials susceptible to magnetic order and fluctuations. Intriguingly, they show…
The use of carbon dioxide for the production of polylactic acid foams has been increasingly studied recently. Much of the reported work has used supercritical carbon dioxide as a processing or foaming medium. However, a new foaming process which uses sub-critical liquid carbon dioxide conditions has been developed by…
We describe the preparation of several types of porous silicon (pSi) microparticles as supports for the solid-phase synthesis of oligonucleotides. The first of these supports facilitates oligonucleotide release from the nanostructured support during the oligonucleotide deprotection step, while the second type of suppo…
Synthesis of graphene that contains boron and nitrogen is still a big challenge. In this paper, we report the growth of boron (B)- and nitrogen (N)-doped graphene on a Pt(111) surface by graphenization of a novel molecule, hexaphenylborazine (HPB). We performed quantum chemical calculations for the molecule and compar…
We present an exhaustive account of phases and phase transitions that can be stabilized in the recently introduced generalized Lebwohl-Lasher model with quadrupolar and octupolar microscopic interactions [L. Longa, G. Pająk, and T. Wydro, Phys. Rev. E 79, 040701(R) (2009)]. A complete mean-field analysis of the model,…
Here, we are the first to report a novel approach to preparing well-defined poly(ethylene glycol) (PEG) fluorescent nanogels, with well-defined molecular structures and desired functionalities via reverse (mini)emulsion copper(I)-catalyzed azide-alkyne cycloaddition (REM-CuAAC). Nanogels with hydroxyl groups and Ga-po…
Surface-enhanced Raman scattering (SERS) enhancement factors for Ag and Au sphere array structures are determined by rigorously including dipole reradiation in a T-matrix formalism. Comparisons are made with the more commonly used local field enhancement due to plane-wave excitation, | E ( r 0;ω)| 2 | E ( r 0;ω s )| 2…
The relationships between diffusivity and the excess, pair and residual multiparticle contributions to the entropy are examined for Lennard-Jones liquids and binary glassformers, in the context of approximate inverse power law mappings of simple liquids. In the dense liquid where diffusivities are controlled by collis…
In contrast with their dimeric homologue, triply fused zinc porphyrin trimer-pentamer, as extra-large π-extended mesogens, assemble into columnar liquid crystals (LCs) when combined with 3,4,5-tri(dodecyloxy)phenyl side groups (3 P(Zn) -5 P(Zn) , Figure 1). Their LC mesophases develop over a wide temperature range, na…
Monodisperse polyhedral nanocrystals with O(h) (octahedral) symmetry self-assemble into various mesophases and crystal structures at intermediate and high concentrations. In this work, the effect of quenched size polydispersity on phase and jamming behavior has been studied via molecular simulations for three represen…