Materials Literature
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Among the hypothetical forms of fully covalent carbon lattices with either graphite-like sp2 or mixed sp2/sp3 bonding we investigated the possibility of monocrystals with a hollow structure. We have calculated the structural, elastic and electronic properties of two prototypical face–centered cubic lattices C20 and C2…
A density functional theory is presented describing the isotropic-nematic transition in dispersions of self-assembled linear objects in two dimensions. It is shown that the transition is second order. The auto-correlation function of order parameter fluctuations is also calculated on both sides of the transition point…
A detailed examination of the intermediate-segregation regime of diblock copolymer melts is presented using the incompressible Gaussian chain model and self-consistent field theory (SCFT). We find that the competition between interfacial tension and chain stretching used to describe behavior in the strong-segregation…
Curing characteristics and the curing schedule of an epoxy-terminated polymer (ETP) were investigated using diaminodiphenyl ether (DADPE), diaminodiphenyl sulfone (DADPS), diaminodiphenyl methane (DADPM), and the hardener of a commercial epoxy, two-pack Araldite (Ciba-Geigy), as curing agents. The adhesive strength of…
The present state of the real time holographic recording in amorphous semiconductor films is reviewed including mechanisms, parameters, properties and applications. Effects of the coherent, incoherent and relaxational self- enhancement as well as the influence of the film structure relaxation are considered. Quasi-per…
X-ray absorption spectroscopy (XAS) was used to study the local environment around tungsten and molybdenum ions in BaO-P<SUB>2</SUB>O<SUB>5</SUB>-WO<SUB>3</SUB> and CaO-P<SUB>2</SUB>O<SUB>5</SUB>-MoO<SUB>3</SUB> glasses having different composition of WO<SUB>3</SUB> and MoO<SUB>3</SUB> oxides. The W L<SUB>1,3</SUB> an…
The fundamental absorption edge of amorphous, polycrystalline and crystalline tungsten trioxide (WO<SUB>3</SUB>) thin films obtained by different techniques (thermal evaporation, rf plasma sputtering, chemical gas transport) was investigated. Special attention was paid to correct measurements of absorption values of a…
We present a detailed study of the effect of local chemical ordering on the structural, electronic, and dynamical properties of amorphous gallium arsenide. Using the recently-proposed ``activation-relaxation technique'' and empirical potentials, we have constructed two 216-atom tetrahedral continuous random networks w…
We calculate the difference of the ionization energies of a core-electron of a surface alloy, i.e., a B-atom in a A_(1-x) B_x overlayer on a fcc-B(001)-substrate, and a core-electron of the clean fcc-B(001) surface using density-functional-theory. We analyze the initial-state contributions and the screening effects in…
The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations using the local-density approximation and the generalized gradient approximati…
Grating-coupler-induced collective intersubband transitions in a quasi-two-dimensional electron system are investigated both experimentally and theoretically. Far-infrared transmission experiments are performed on samples containing a quasi-two-dimensional electron gas quantum-confined in a parabolic quantum well. For…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic growth parameters can be determined by DFT and how on this basis macroscopic phen…
This investigation is dedicated to studying of peculiarities of luminescent properties of the single crystalline films (SCF) of Al<SUB>2</SUB>O<SUB>3</SUB>-Y<SUB>2</SUB>O<SUB>3</SUB>-R<SUB>2</SUB>O<SUB>3</SUB> oxide system with alpha-Al<SUB>2</SUB>O<SUB>3</SUB> and garnet structure, which are used as various types of…
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction pathways of the speculated mechanism. We will show that the exceptionally high rat…
The bulk crystals of 4-aminobenzophenone were grown from organic solution. The refractive indices and nonlinear-optical coefficients deff were measured and were reported. Blue second harmonic emission with wavelength of 433 and 460 nm was observed as pumped by a laser diode, second-harmonic generation and a conversion…
Only three of the four diethyl ether molecules are coordinated to the OH groups in the crystal structure of the aluminopolysiloxane 1. Compound 1 is obtained from tert-butoxyaluminum dihydride and diphenylsilanediol in Et2O. The fourth coordination site is sterically shielded by two oppositely placed OSi(Ph2)OSi(Ph2)O…
Erbium LIII-edge x-ray absorption fine structure (XAFS) and I13/24 excited state lifetime measurements were performed on aluminosilicate, fluorosilicate, and phosphate glasses with varying erbium concentration. The local erbium environment is shown to be unique in each host. In the aluminosilicate, erbium is found to…
Thermal-expansion and magnetic susceptibility measurements were performed on oxygen-isotope substituted manganites $({\mathrm{La}}_{1\ensuremath{-}x}{\mathrm{Ca}}_{x}{)}_{1\ensuremath{-}y}{\mathrm{Mn}}_{1\ensuremath{-}y}{\mathrm{O}}_{3}$ with a ${\mathrm{Mn}}^{4+}$ concentration of $\ensuremath{\sim}33%$. The linear t…
The type of mesophase can be controlled by the addition of side chains to porphyrins bearing several long terminal chains (see, for instance, 1). Either columnar phases or those characteristic of rodlike molecules are formed, whose transition temperatures are lower than those found in the parent systems.
Human carbonic anhydrase II pseudo-wild type (HCAIIpwt) and two truncated variants were adsorbed to approximately 9 nm silica nanoparticles. Ellipsometry was used as an indirect measure of protein adsorption. The structural changes of adsorbed proteins were investigated with the use of circular dichroism (CD), intrins…