Materials Literature
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We investigated the spectroscopic properties of the aromatic residues in a set of octapeptides with various self-assembly properties. These octapeptides are based on lanreotide, a cyclic peptide analogue of somatostatin-14 that spontaneously self-assembles into very long and monodisperse hollow nanotubes. A previous s…
Electronic structure of stripe ordered ${\mathrm{La}}_{2\ensuremath{-}x}{\mathrm{Sr}}_{x}\mathrm{Ni}{\mathrm{O}}_{4}$ is investigated. The system with $x=\frac{1}{3}$ is insulator, in $\mathrm{LSDA}+U$ calculations, and shows charge and spin stripe, consistent with the experimental results. A highly correlated system…
Characteristic tribological properties, such as nonlinearity of the friction force-normal load curve, high coefficient of friction, and good wear-resistant performance were observed on densely packed, vertically aligned carbon nanotubes (CNTs) with different diameters and lengths using atomic force microscopy. Shorter…
Micellar core-embedded Au or CdS nanoparticles (NPs), in which the number of NPs was controlled by a solid type or a solution type of metallic precursors and by their amounts, were constructed using a block copolymer as a template. The location of NPs located at the micellar core was dramatically changed to the corona…
Bleifrei: Kleine Bi3+-Kationen besetzen als Folge des Bindungsverhaltens dreier Kationen in oktaedrischen Koordinationsumgebungen die zwölffach-koordinierten A-Plätze einer Perovskitstruktur in wenig symmetrischer Weise (siehe Bild); so entsteht ein Pb-freies ferroelektrisches Material. Das Diagramm zeigt die Temperat…
The structural and electronic properties of small silicon clusters (${\mathrm{Si}}_{n}$ with $n=2--7$) adsorbed on graphite (0001) and diamond (100) substrates are studied by density functional theory within periodic boundary conditions. A three-layer graphene slab with 60 carbon atoms in each layer is used to represe…
Identification of the metastable zone width (MZW) is crucial for product quality control in industrial crystallization. Traditionally, the MZW in batch cooling crystallization has been defined as a kind of static property of a solution that primarily depends on cooling rate. In industrial batch crystallization operati…
Nanocrystalline zinc oxides were hybridized with the redoxable 2D lattice of layered manganese oxide through a hydrothermal reaction between the colloidal suspension of exfoliated manganese oxide nanosheets and the solution of zinc acetate. According to our analyses using powder X-ray diffraction, field emission-scann…
The inherently oxygen-deficient compounds Ln26O27 square(BO3)8 (Ln=La, Nd) react with water vapor leading to Ln26O26(OH)2(BO3)8 phases, and this reaction is reversible. The crystal structure of Nd26O27 square(BO3)8 has been determined from single-crystal data (space group P with a=6.7643(10) A, b=12.663(2) A, c=14.271…
Complex metal hydrides are attracting much attention as a class of candidate materials for hydrogen storage. Lithium-based complex hydrides, including lithium aluminum hydrides (LiAlH 4 and Li 3 AlH 6 ), are among the most promising materials, owing to their high hydrogen contents. In the present work, we investigated…
Quasielastic neutron scattering was utilized to investigate the influence of confinement on polymer dynamics. Poly(methyl phenyl siloxane) chains were studied in the bulk as well as severely confined within the approximately 1-2 nm interlayer spacing of intercalated polymer/layered organosilicate nanohybrids. The temp…
Electronic properties of iron-doped $4H$ silicon carbide (SiC-Fe) are calculated using an ab initio full potential linearized augmented plane wave technique. Similar to what is known for iron and its alloys, it is found that volume dependencies of SiC-Fe crystal total energy are multiple valued. The two solutions foun…
Carbon nanotubes can act as new kinds of materials for the delivery of drugs, DNA, protein, RNA, and other biological molecules. However, immobilizing these biological molecules onto carbon nanotubes via stimuli-sensitive covalent bonds and employing controlled cleaving of these covalent bonds to release biological mo…
Zeolite matrix FAU is applied as an effective support that can be readily exchanged with ferric ions simply by wet ion exchange. The high exchange degree in this zeolite (USY) probably benefits from its larger channel dimension, which makes the diffusion of hydrated ferric ions into the channels easier. The as-prepare…
The synthesis and crystal structure of two heteronuclear compounds stabilized by four dipyridylamide (dpa) ligands is reported. Cu2Pd(dpa)4Cl2 (1) and Cu2Pt(dpa)4Cl2 (2) exhibit an approximate D4 symmetry and a linear metal framework. They are structurally similar to the homotrinuclear complexes M3(dpa)4L2 already cha…
Nonspherical colloids can exhibit liquid-crystalline phases with different degrees of broken orientational and translational symmetry. Here we investigate hard rectangles consisting of photolithographically prepared disks standing on edge. We observe a conventional Kosterlitz-Thouless transition from isotropic to nema…
In this article, surface enhanced Raman scattering (SERS) of different concentrations of brilliant green (BG) on Ag nanoparticles (AgNPs) has been investigated. The results indicate that only 10 -6 M BG can be detected on AgNPs while as low as 10 -12 M BG can be detected upon the activation of AgNPs by chloride ions.…
We present a first-principles scheme to study the structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures, based on our recently developed modified mean-field potential (MMFP) approach. By taking the effect of the structural parameters on the free energy into account, we investigate…
Atomistic processes of carbon nanotube semiconductor-metal intramolecular junction formation are investigated by tight-binding molecular dynamics simulations and first-principles total energy calculations. We show that the junctions can be formed by reconstruction of vacancy clusters through a series of generalized St…
How to make an objective assignment of secondary structures based on a protein structure is an unsolved problem. Defining the boundaries between helix, sheet, and coil structures is arbitrary, and commonly accepted standard assignments do not exist. Here, we propose a criterion that assesses secondary structure assign…