Materials Literature
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Static and time-dependent density functional calculations, geometrically optimized and including all electrons, are described for silicon nanocrystals as large as Si(87)H(76), which contains 163 atoms. We explore and predict the effect that different sp(3) passivation schemes-F or H termination, thin oxide shell, or a…
Herein, we present results from a computational study of dinickel complexes that are relevant to the catalytic hydrolysis of urea exerted by the urease enzymes. The B3LYP density functional is used to characterize the equilibrium geometry, electronic and magnetic properties, and energies for a series of realistic comp…
The compound [CeIVMnIII8O8(O2CMe)12(H2O)4].4H2O (1.4H2O) has been obtained from a template synthesis involving the reaction of the chain polymer {[MnIII(OH)(O2CMe)2] .(MeCO2H).(H2O)}n (3) with Ce(IV). Compound 1 contains a MnIII8 loop inside which is held the Ce(IV) ion by the bridging oxide ions. Magnetization and ma…
Shape memory polymers (SMPs) have the capacity to recover large strains when pre-deformed at an elevated temperature, cooled to a lower temperature and reheated. The thermomechanical recovery behavior of an SMP is examined in three-point flexure for various pre-deformation and recovery conditions. Results indicate tha…
Radical Theory of Rings distills the most noteworthy present-day theoretical topics, gives a unified account of the classical structure theorems for rings, and deepens understanding of key aspects of ring theory via ring and radical constructions. Assimilating radical theory's evolution in the decades since the last m…
Abstract Composites based on phenolic matrices and both untreated and alkali and ionized air–treated jute fibers were prepared. Different fiber lengths and fiber content were used to reinforce the phenolic matrices. The jute fibers were characterized with respect to lignin, holocellulose, ash, and humidity contents an…
Abstract Particle laden polymers are one of the most prominent thermal interface materials (TIM) used in electronics cooling. Most of the research has primarily dealt with the understanding of the thermal conductivity of these types of TIMs. For thermal design, reduction of the thermal resistance is the end goal. Ther…
Local effects of multiple electrostatic gates placed beneath carbon nanotubes grown by chemical vapor deposition (CVD) are reported. Single-walled carbon nanotubes were grown by CVD from Fe catalyst islands across thin Mo “finger gates” (∼150 nm × 10 nm). Prior to tube growth, several finger gates were patterned litho…
We express the cross section for indirect resonant inelastic X-ray scattering in terms of an intrinsic dynamic correlation function of the system that is studied with this technique. The cross section is a linear combination of the charge response function and the dynamic longitudinal spin density correlation function…
A novel approach is proposed, where energy filtered electrons, carrying both chemical identity and electrical information, serve as fine and flexible electrodes in direct electrical measurements. The method, termed 'chemically resolved electrical measurements' (CREM), is simple and general, demonstrated here with a sl…
The modeling of finite-extent semiconductor nanostructures that are embedded in a host material requires the numerical treatment of the boundary in a finite simulation domain. For the study of a self-assembled InAs dot embedded in GaAs, three kinds of boundary conditions are examined within the empirical tight-binding…
Some of the most popular ways to treat quantum critical materials, that is, materials close to a magnetic instability, are based on the Landau functional. The central quantity of such approaches is the average magnitude of spin fluctuations, which is very difficult to measure experimentally or compute directly from th…
A theory is formulated for time dependent fluctuations of the spectrum of a single molecule in a dynamic environment. In particular, we investigate the photon counting statistics of a single molecule undergoing a spectral diffusion process. Based on the stochastic optical Bloch equation, fluctuations are characterized…
The design and development of composite thin films of polymethylmethacrylate (PMMA) with multiwalled carbon nanotubes (CNTs) and surface-modified multiwalled carbon nanotubes (f-CNTs) for gas-sensing applications are presented in this paper. The responses of these composites for different organic vapors were evaluated…
A method for coating silica on CoFe 2 O 4 and MnFe 2 O 4 spinel ferrite nanoparticles has been developed by using a reverse micelle microemulsion approach. The ability to controllably synthesize magnetic nanoparticulate cores independent of encapsulation provides great flexibility in tuning the magnetic properties of…
We report a systematic evaluation of the use of refluxing nitric acid as a purification treatment for electric arc-produced single-walled carbon nanotubes (SWNTs), by using a combination of thermogravimetric analysis (TGA) and near-infrared (NIR) spectroscopy. Nitric acid is the standard reagent for purification of SW…
Abstract The electronic structure of the cubic perovskites SrTiO 3 , BaTiO 3 , PbTiO 3 , and LaMnO 3 is calculated by Hartree–Fock and density functional theory methods in the approximation of linear combinations of atomic orbitals. The local properties of the electronic structure of these crystals (atomic charges, bo…
We present extensive molecular dynamics simulation results for self-diffusion and viscosity for isoparaffins between C 6 and C 16 and examine the ability of several forms of Stokes−Einstein relationships to link the transport properties in a coherent framework. Based on a hydrodynamic model for drag past prolate ellip…
The outermost atomic layer of perfluorinated thiol monolayers on gold and poly(tetrafluoroethylene) (PTFE) is analyzed by low-energy ion scattering. Absolute quantification of fluorine density in this layer was achieved after calibrating the fluorine signal with a freshly cleaved LiF(100) single crystal. The fluorine…
Abstract Graft copolymerization of methyl methacrylate onto starch was carried out in aqueous medium using Ce(IV)–glucose initiator in the temperature range 40–60°C. Effects of concentration of Ce(IV), glucose, H 2 SO 4 , monomer, and starch on grafting were investigated. Percentages of grafting were evaluated and com…