Materials Literature
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A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham potential as the molecule dissociates. We reproduce the characteristic step and…
We recently proposed a new structural model for the Si(331)-(12x1) surface reconstruction containing silicon pentamers as elementary structural building blocks. Using first-principles density-functional theory we here investigate the stability of a variety of adatom configurations and determine the lowest energy confi…
Inorganic pentaprismane: The unusual structure of the anion [Co@Ge(10)](3-), which was obtained by the reaction of K(4)Ge(9) with [Co(C(8)H(12))(C(8)H(13))] in ethylenediamine, raises questions about chemical bonding in the anion. The Zintl ion cluster has virtual D(5h) symmetry and is a unique example of a ligand-fre…
Chern insulators are periodic band insulators with the property that their projector onto the occupied bands have non-zero Chern number. Chern insulator with a homogeneous boundary display continuum spectrum that fills the entire insulating gap. The local density of states corresponding to this part of the spectrum is…
Sr 9− x Pb x Ce 2 Ti 12 O 36 system is derived from the perovskite SrTiO 3 and its chemical formula can be written as (Sr 1− y Pb y ) 0.75 Ce 0.167 TiO 3 . We investigated dielectric response of Sr 9− x Pb x Ce 2 Ti 12 O 36 ceramics ( x = 0−9) between 100 Hz and 100 THz at temperatures from 10 to 700 K using low- and…
It remains an elusive goal to achieve high-performance single-walled carbon nanotube (SWNT) field-effect transistors (FETs) composed of only single-chirality SWNTs. Many separation mechanisms have been devised and various degrees of separation demonstrated, yet it is still difficult to reach the goal of total fraction…
Quantum rings can be characterized by a specific radius and ring width. For this rich class of physical systems, an accurate approximation for the exchange-hole potential and thus for the exchange energy is derived from first principles. Excellent agreement with the exact-exchange results is obtained regardless of the…
We address problems arising in supersaturated systems of small atomic particles in solids. Nucleation processes in such systems do not seem to follow the classical interpretation but may be indicative of quantal nucleation partucularly at higher supersaturations. We reconcile Gibbs' free energy DeltaG vs. particle rad…
Information describing the possible impacts of manufactured nanoparticles on human health and ecological receptors is limited. The objective of the present study was to evaluate the potential toxicological effects of manufactured zinc oxide nanoparticles (ZnO-NPs; 1.5 nm) compared to aqueous zinc chloride (ZnCl2) in t…
High-pressure hydrogen storage in zeolite-templated carbon (ZTC) was investigated at room temperature (30 °C). Several types of ZTCs with different surface areas and a nitrogen-doped ZTC were prepared. Their hydrogen storage performance at room temperature was examined and the results were compared with those of comme…
In a glass house: Silica-encapsulated self-assembled monolayers (SAMs) on tunable gold/silver nanoshells were used as labels for surface-enhanced Raman scattering (SERS). This concept combines the spectroscopic advantages arising from maximum surface coverage and uniform molecular orientation of the Raman reporter mol…
Tetraphenylethene (TPE)-containing polytriazoles (P3) with high molecular weights in high yields was synthesized by the Cu(I)-catalyzed click polymerization of diyne with diazides. The diyne and diazide monomers, namely 1,4-bis(propargyloxy) benzene (1), 1,2-bis[4-(azidohexyloxy)phenyl]-1,2- diphenylethene (2a), and 1…
Glycolysis is one of the most important metabolic pathways in heterotrophic organisms. Several genes encoding glycolytic enzymes are essential in many bacteria even under conditions when neither glycolytic nor gluconeogenic activities are required. In this study, a screening for in vivo interaction partners of glycoly…
Cu(2)O electrodes composed of dendritic crystals were produced electrochemically using a slightly acidic medium (pH 4.9) containing acetate buffer. The buffer played a key role for stabilizing dendritic branching growth as a pH drop during the synthesis prevents formation of morphologically unstable branches and promo…
A new polar noncentrosymmetric material, Li(2)Ti(IO(3))(6), has been synthesized and characterized. The material is built up from a TiO(6) octahedron that is linked to six IO(3) polyhedra. These polyhedral groups are separated by Li(+) cations. The Ti(4+) and I(5+) cations are in asymmetric polar coordination environm…
While nanocrystalline diamond is quickly becoming one of the most widely studied nanomaterials, achieving a large fraction of diamond nanoparticles in a polymer coating has been an unresolved problem. In this work, polymer nano- and microfibers containing high loadings of 5 nm diamond particles (up to 80 wt % in polya…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based periodic density functional theory. A 5 x 5 surface unit cell has been adopted to study single and multiple adsorptions of H atoms. Binding and barrier ene…
Polyhydroxyalkanoates (PHAs) are microbial storage polymers that attract interest as bioplastics. PHAs can be produced with open mixed cultures if a suitable enrichment step based on the ecological role of PHA is used. An acetate-fed sequencing batch reactor operated with 1 day biomass residence time and with feast-fa…
Many alkylated peptide amphiphiles have been reported to self-assemble into cylindrical nanofibers with diameters on the order of a few nanometers and micrometer scale lengths; these nanostructures can be highly bioactive and are of great interest in many biomedical applications. We have discovered the sequences for t…
We perform a set of experiments on photoheating in a water droplet containing gold nanoparticles (NPs). Using photocalorimetric methods, we determine efficiency of light-to-heat conversion (eta) which turns out to be remarkably close to 1, (0.97 < eta < 1.03). Detailed studies reveal a complex character of heat transf…