Materials Literature
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The structural dependence of the coupling constant in a series of [L 3 Cu(μ-C 2 O 4 )CuL 3 ] 2+ complexes is analyzed by means of ab initio difference-dedicated configuration interaction (DDCI2) calculations on the model (μ-oxalato)bis[triamminecopper(II)] cation, [(NH 3 ) 6 Cu 2 (μ-C 2 O 4 )] 2+, in which the nitroge…
Second-order Møller−Plesset perturbation theory has been used to calculate the interaction energy between a water molecule and acenes as large as C 96 H 24. The results of these calculations lead to an estimated value of −5.8 ± 0.4 kcal/mol for the electronic binding energy of a water molecule with single-layer graphi…
A series of three perylene tetracarboxylic acid bisimide dyes 3 a–c bearing phenoxy substituents at the four bay positions of the perylene core were synthesized and their complexation behavior to complementary ditopic dialkyl melamines 8 a–c was investigated. Binding constants and Gibbs binding energies for the hydrog…
We consider an effective mass model for an electron-hole pair in a simplified confinement potential, which is applicable to both a nanoscopic self-assembled semiconducting InAs ring and a quantum dot. The linear optical susceptibility, proportional to the absorption intensity of near-infrared transmission, is calculat…
A mesoporous carbon was prepared from a carbon/silica nanocomposite. The composite was obtained by mean of a sol−gel process using tetraethoxy silane (TEOS) in the presence of furfuryl alcohol (FA) as a carbon precursor and then the silica framework was removed from the composite by HF treatment. It was found that the…
Polyhedral nano- and microstructures with shapes of faceted needles, rods, rings, barrels, and double-tipped pyramids, which we call graphite polyhedral crystals (GPCs), have been discovered. They were found in pores of glassy carbon. They have nanotube cores and graphite faces, and they can exhibit unusual sevenfold,…
The development of optical gain in chemically synthesized semiconductor nanoparticles (nanocrystal quantum dots) has been intensely studied as the first step toward nanocrystal quantum dot lasers. We examined the competing dynamical processes involved in optical amplification and lasing in nanocrystal quantum dots and…
A novel parallel monomer combination approach to manipulating the architectural disposition of dendritic macromolecules is described. It harnesses the synthetic speed and power of the double-stage convergent growth approach and classical parallel synthesis to prepare diverse series of dendrimers that possess a predete…
Reaction of either LiInH 4 or [InH 3 (NMe 3 )] with the Arduengo-type carbene:CN(Mes)C 2 H 2 N(Mes), Mes = C 6 H 2 Me 3 -2,4,6, affords the indium trihydride complex [InH 3 {CN(Mes)C 2 H 2 N(Mes)}]. This compound displays a remarkable thermal stability (dec 115 °C). In solution the products of decomposition depend on…
We present a simple picture of the gauge factor (GF) enhancement in highly heterogeneous materials such as thick-film resistors. We show that when the conducting phase is stiffer than the insulating one, the local strains within this latter are enhanced with respect to the averaged macroscopic strain. Within a simple…
Molecular dynamics study of a thin (one to five layers) lubricant film between two substrates in moving contact are performed using Langevin equations with an external damping coefficient depending on distance and velocity of atoms relative the substrates, motivated by microscopic configurations. They show that the mi…
On the basis of the perturbation expansion for electron gas energy in the third order to the electron-ion potential the pair and irreducible three-ion interaction potentials in metallic hydrogen are calculated. The irreducible potential of three-ion interaction has attractive nature at short interionic separation and…
A possibility to use an integral operator for establishing the link between physical and structural levels of materials in modeling diffusion processes is considered. We show how to perform the transition from the stochastic description of motion of a system of points to the continuum description of diffusive profiles.
The role of various quaternary ammonium-modified montmorillonites in epoxy/diamine nanocomposite formation is examined to further refine the criteria for selection of organic modifiers necessary to enable fabrication of thermoset resins containing nanoscale dispersions of inorganic phases. Utilization of a hydroxyl-su…
Protonated Ruddlesden−Popper tantalates and titanotantalates H 2 [A n - 1 B n O 3 n +1 ] (A = Na, Ca, Sr, La; B = Ta, Ti) that have acidic interlayer protons were exfoliated using tetra( n -butyl)ammonium hydroxide (TBA + OH - ). H 2 CaNaTa 3 O 10 forms both single sheets and tubular “scrolls” when reacted to make TBA…
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Tyvelose is a 3,6-dideoxyhexose found in the O -antigen of Yersinia pseudotuberculosis IVA and is the only member of this class of sugars to be produced directly from another 3,6-dideoxyhexose, paratose. The C-2 epimerization required for this conversion has been proposed to be catalyzed by CDP- d -tyvelose 2-epimeras…
Cationic fluorosurfactants complexed to maleic anhydride plasma polymer layers readily undergo surface reconstruction in response to their local liquid environment. Repetitive alternation between oleophobic and hydrophilic behavior is observed.
The $3p$ photoelectron spectra of Cr, Mn, Fe, and Co atoms have been studied experimentally and theoretically. The $3p$-$3d$ interaction in the final ionic state gives rise to an $\mathrm{LS}$ multiplet structure spanning a binding-energy range of around 20 eV. The prominent high-spin components at low binding energie…
We show that the oscillatory driving of crystal surfaces can induce pattern formation or smoothening. The driving force can be of quite different origin such as a pulsed laser beam, an electric field, or elasticity. Depending on driving conditions, step bunching and meandering, mound formation, or surface smoothening…