Materials Literature
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The measured drop of the effective bending stiffness of multiwalled carbon nanotubes (MWCNTs) with increasing diameter is investigated by a generalized local quasicontinuum method. The previous hypothesis that this reduction is due to a rippling mode is confirmed by the calculations. The observed ripples result from a…
Offering one of the field's most thorough treatments of material design principles, including a concise overview of fastener design, the Handbook of Mechanical Alloy Design provides an extensive overview of the effects of alloy compositional design on expected mechanical properties. This reference highlights the…
Mn-doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn-doped GaN systems have a very high Curie temperature compared to that of Mn-doped GaAs systems. To understand the…
Cubic (zinc-blende) Ga1-xMnxN layers were grown by plasma-assisted molecular beam epitaxy on GaAs (001) substrates. Some of the structures also contained cubic AlN buffer layers. Auger Electron Spectroscopy and Secondary Ion Mass Spectroscopy studies clearly confirmed the incorporation of Mn into cubic GaN, the Mn bei…
We have investigated the structural and dielectric properties of ${\mathrm{Sr}}_{2}{\mathrm{TiO}}_{4},$ the first member of the ${\mathrm{Sr}}_{n+1}{\mathrm{Ti}}_{n}{\mathrm{O}}_{3n+1}$ Ruddlesden-Popper series, within density-functional theory. Motivated by recent work in which thin films of ${\mathrm{Sr}}_{2}{\mathr…
The origin of the photochromic properties of diarylethenes is a conical intersection (which we have located computationally), but we show that dynamics calculations are necessary to explain why the conical intersection is accessible, because the excited-state reaction path is not contained in the branching space defin…
We give a general method to calculate photonic band structure in the form of wave number $k$ as a function of frequency $ω$, which is required whenever we want to calculate signal intensity related with photonic band structure. This method is based on the fact that the elements of the coefficient matrix for the plane…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for parallelization that includes special features to deal with the augmented charge in th…
We have proposed a systematic theoretic framework to calculate the trapped magnetic field and temperature distributions in a superconducting disk (SD) magnetized by a field-cooling process. Our calculations are based on the critical state model with temperature and field-dependent critical current density, and the hea…
With the excitement generated by this year's Nobel Prize in physics, here I give a brief critical review of current vortex dynamics research activity, using a recent book as the background material. Two directions in which major progresses can be expected are selected: the role of vortex-phonon interaction in low temp…
Growth and strain behavior of thin Ag films on Si substrate have been investigated by scanning tunneling microscopy, cross-sectional transmission electron microscopy and high resolution x-ray diffraction studies. Ag islands formed on Si at room temperature growth show strongly preferred heights and flat top. At low co…
Reichardt's dye, a highly solvatochromic dye, was encapsulated within poly (glycerol succinic acid) ([Gn]-PGLSA-OH) dendrimers to investigate the interior environment of these dendritic macromolecules. The absorption maximum for the encapsulated Reichardt's dye in water was indicative of a relatively high dielectric c…
Here, for the first time, we demonstrate amplified spontaneous emission (ASE) from PbSe nanocrystals (NCs) with emission energies tunable in the near-infrared (IR). We show that despite complications associated with a high, 8-fold degeneracy of the lowest quantized states and fast, nonradiative Auger recombination, op…
Carbon nanotubes show promise for a wide range of applications due to a combination of their unusual structural, mechanical, and electronic properties. However, the limited ability to process nanotubes hinders the realization of their full potential. To remove this obstacle, research has been focused on the dispersion…
We present a quantum-chemical analysis of the molecular structure and second- and third-order polarizabilities in a series of promising nonlinear optical (NLO) chromophores, the zwitterionic ammonio/borato diphenylpolyenes, R3N+Ph(C=C)nPhB-R3, whose synthesis has been reported recently. The molecular geometries are ob…
In this work we demonstrate that specific MR image contrast can be produced in the water signal that reflects endogenous cellular protein and peptide content in intracranial rat 9L gliosarcomas. Although the concentration of these mobile proteins and peptides is only in the millimolar range, a detection sensitivity of…
The combination of their electronic properties and dimensions makes carbon nanotubes ideal building blocks for molecular electronics. However, the advancement of carbon nanotube-based electronics requires assembly strategies that allow their precise localization and interconnection. Using a scheme based on recognition…
A major challenge of computational protein design is the creation of novel proteins with arbitrarily chosen three-dimensional structures. Here, we used a general computational strategy that iterates between sequence design and structure prediction to design a 93-residue alpha/beta protein called Top7 with a novel sequ…
The work function of nano Porous Silicon (PS) has been studied by the kelvin probe method as a function of the exposure to different gaseous species. Characterisation has been performed n dark and in presence of sub band and supra band gap light Surface Photovoltage (SPV)measurements. Traces of ammonia and nitrogen di…
New methods were developed to prepare silver-doped sol-gel films for surface-enhanced Raman spectroscopy (SERS) applications. First, silver ions were doped into a sol-gel matrix. The doped silver ions were reduced into corresponding silver metal particles by two reductive procedures; chemical reduction and thermal red…