Materials Literature
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It is crucial to have a good phenomenological model of electronic stopping power for modeling the physics of ion implantation into crystalline silicon. In the spirit of the Brandt-Kitagawa effective charge theory, we develop a model for electronic stopping power for an ion, which can be factorized into (i) a globally…
We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare event algorithm that allows statistically reliable results to be obtained over a r…
We simulate dopant profiles for phosphorus implantation into silicon using a new model for electronic stopping power. In this model, the electronic stopping power is factorized into a globally averaged effective charge Z1*, and a local charge density dependent electronic stopping power for a proton. There is only a si…
The nonlinear magneto-optical Kerr-effect (NOLIMOKE) is determined for freestanding Fe monolayers with several in-plane structures from first principles. Based on the theory of nonlinear magneto-optics by Hübner and Bennemann [Phys. Rev. B, {\bf 40}, 5973 (1989)] we calculate the nonlinear susceptibilities of the mono…
We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational overhead, plus a rare event algorithm to give statistical accuracy over severa…
A limited mobility nonequilibrium solid-on-solid dynamical model for kinetic surface growth is introduced as a simple description for the morphological evolution of a growing interface under random vapor deposition and surface diffusion bias conditions. Simulations using a local coordination dependent instantaneous re…
The short-time stability of concentration profiles in coherent periodic multilayers consisting of two components with large miscibility gap is investigated by analysing stationary solutions of the Cahn-Hilliard diffusion equation. The limits of the existence and stability of periodic concentration profiles are discuss…
The thermal growth of silicon oxide films on Si in dry O2 is modelled as a dynamical system, assuming that it is basically a diffusion-reaction phenomenon. Relevant findings of the last decade are incorporated, as structure and composition of the oxide/Si interface and O2 transport and reaction at initial stages of gr…
We statistically reconstruct a three-dimensional model of a tungsten-silver composite from an experimental two-dimensional image. The effective Young's modulus ($E$) of the model is computed in the temperature range 25-1060^o C using a finite element method. The results are in good agreement with experimental data. As…
We analyzed the atomic models of 75 X-ray structures of protein-nucleic acid complexes with the aim of uncovering common properties. The interface area measured the extent of contact between the protein and nucleic acid. It was found to vary between 1120 and 5800 A2. Despite this wide variation, the interfaces in comp…
Carboxylate-modified gold nanoparticles have been synthesized in a single-phase system based on the reduction of hydrogen tetrachloroaurate(III) by sodium borohydride in methanol using mercaptosuccinic acid (MSA) as the stabilizing thiol ligand. Five samples with diameters of 10.2, 10.8, 12.8, 19.4, and 33.6 Å have be…
The free radical polymerization of 7-methyl-1-methylene-3-phenylindene ( IV ) yields copoly(methylene/7-methyl-3-phenyl-1,1-indenylene) ( V ). This novel copolymer has an aliphatic backbone and pendant cross-conjugated 1,1-diphenylethylene chromophores. In a dilute solution of V, two emissions are detected at 347 and…
Highly reflective and surface conductive flexible polyimide films have been prepared by the incorporation of silver(I) acetate and 1,1,1-trifluoro-2,4-pentanedione into a dimethylacetamide solution of the poly(amic acid) formed from 3,3‘,4,4‘-benzophenone tetracarboxylic acid dianhydride and 4,4‘-oxydianiline. Thermal…
The crystallization of poly(ε-caprolactone) (PCL) in stretched miscible and amorphous blends containing 25−50 wt % of poly(vinyl chloride) (PVC) was monitored by infrared spectroscopy. It was found that, under most conditions, the crystallization under strain leads to a segmental crystalline orientation perpendicular…
Carbon-13 and nitrogen-15 nuclear magnetic resonance (NMR) spectra of solid copper(I) cyanide present a clear picture of its molecular structure as comprising linear, polymeric chains: [−Cu−N−C−] n . Copper-63/65 nuclear quadrupole resonance reveals that the cyanide ligands are subject to “head-tail” disorder. Magic-a…
ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTOrganometallic Complexes for Nonlinear Optics. 16.1 Second and Third Order Optical Nonlinearities of Octopolar Alkynylruthenium ComplexesAndrew M. McDonagh, Mark G. Humphrey, Marek Samoc, Barry Luther-Davies, Stephan Houbrechts, Tatsuo Wada, Hiroyuki Sasabe, and André…
A theoretical calculation is performed for the ultrafast spin dynamics in nickel using an exact diagonalization method. The present theory mainly focuses on a situation where the intrinsic charge and spin dynamics is probed by the nonlinear (magneto-)optical responses on the femtosecond time scale, i.e. optical second…
The main result of this paper is a semi-analytic approximation for the chord distribution functions of three-dimensional models of microstructure derived from Gaussian random fields. In the simplest case the chord functions are equivalent to a standard first-passage time problem, i.e., the probability density governin…
This report describes the synthesis, characterization, and passivation properties of durable, polyfunctional, and highly cross-linked hyperbranched dendrimer/polyanhydride composite thin films. Such films are prepared from either amine- or hydroxyl-terminated poly(amidoamine) (PAMAM) dendrimers or amine-terminated pol…
Effect of the aggregation state of montmorillonite clays of types SAz-1 and SWy-1 on the adsorption of the monovalent organic cation chlordimeform was studied. The shapes of the adsorption isotherms were related to the degree of dispersion of the clay, changing from S- to L-type by decreasing clay concentration. Unlik…