Materials Literature
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Recent theoretical schemes for utilizing cavity QED models as quantum simulators are reviewed. By considering a quadrature representation for the fields, it is shown how Jahn-Teller models, effective Abelian or non-Abelian gauge potentials, transverse Hall currents, and relativistic effects naturally arise in these sy…
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We find new lowest-energy structures for several defects: the triple-oxygen defec…
By relating nanotechnology to soft condensed matter, understanding the mechanics and dynamics of single-walled carbon nanotubes (SWCNTs) in fluids is crucial for both fundamental and applied science. Here, we study the Brownian bending dynamics of individual chirality-assigned SWCNTs in water by fluorescence microscop…
The relative stability of single He defects in bcc and fcc metals is investigated using ab initio calculations based on density functional theory. The results indicate that the tetrahedral position is energetically more favorable for a He interstitial than the octahedral site in bcc metals, but the relative stability…
Ferroelectric $180\ifmmode^\circ\else\textdegree\fi{}$ domain walls are well-known to be predominantly Ising-like. Using density functional theory, and molecular dynamics simulations, the $180\ifmmode^\circ\else\textdegree\fi{}$ domain walls in prototypical ferroelectrics lead titanate $({\text{PbTiO}}_{3})$ and lithi…
The so-called ``polar catastrophe,'' a sudden electronic reconstruction taking place to compensate for the interfacial ionic polar discontinuity, is currently considered as a likely factor to explain the surprising conductivity of the interface between the insulators ${\text{LaAlO}}_{3}$ and ${\text{SrTiO}}_{3}$. We a…
Carbon Nanoflakes (CNFs) with average diameters of about 30 nm have been prepared and isolated in bulk quantities by a single-step oxidation procedure using single-wall carbon nanotube arc-discharge material and nitric acid. The CNFs are predominately single, graphenic sheets containing a small number of internal defe…
Mechanisms for epoxide reduction with hydrazine on a single-layer graphene sheet are examined using quantum mechanical calculations within the framework of gradient-corrected spin-polarized density-functional theory. We find that the reduction reaction is mainly governed by epoxide ring opening which is initiated by H…
We present a detailed study of the high-current transport properties of graphene devices patterned in a four-point configuration. The current tends to saturate as the voltage across graphene is increased but never reaches the complete saturation as in metallic nanotubes. Measurements are compared to a model based on t…
Abstract In this study, we demonstrated the needleless electrospinning of poly(vinyl alcohol) (PVA) nanofibers with two nozzles, a rotating disk and a cylinder, and examined the effect of the nozzle shape on the electrospinning process and resultant fiber morphology. The disk nozzle needed a relatively low applied vol…
Nanoparticles of ZnO have been shown to have marked antibacterial and anticancerous activities. The toxic effect of ZnO has been found to exist due to a reaction of the ZnO surface with water. In the present work electron-spin resonance measurements revealed that aqueous suspensions of small nanoparticles of ZnO produ…
In this work, size-controlled multifunctional mesoporous silica nanoparticles having large surface areas, embedded luminescence, high magnetization, and excellent aqueous dispersity have been successfully prepared by using a simple one-pot synthesis. The size and pore ordering of these particles can be easily controll…
Segmented all-electron relativistically contracted (SARC) basis sets are constructed for the elements 57La-71Lu and optimized for density functional theory (DFT) applications. The basis sets are intended for use in combination with the DKH2 or ZORA scalar relativistic Hamiltonians for which individually optimized cont…
Recent advances have been made in thin-film solar cells using CdTe and CuIn(1-x)Ga(x)Se(2) (CIGS) nanoparticles, which have achieved impressive efficiencies. Despite these efficiencies, CdTe and CIGS are not amenable to large-scale production because of the cost and scarcity of Te, In, and Ga. Cu(2)ZnSnS(4) (CZTS), ho…
A reversibly stretchable supercapacitor using buckled single-walled carbon-nanotube (SWNT) macrofilms as the electrodes is demonstrated. A controllable wavy geometry and an extremely high stretchability (up to 30%) is achieved utilizing poly(dimethylsiloxane) (PDMS) as an elastomeric substrate (see image). The stretch…
Abstract Single‐phase polycrystalline perovskites Pr 0.75 Na 0.25 Mn 1− x Fe x O 3 (0 ≤ x ≤ 0.30) were prepared by a sol–gel technique, which can reduce the volatilization of Na, and avoid the precipitation of manganese oxide. The effects of Fe doping at the Mn site upon the charge and the magnetic order in Pr 0.75 Na…
Abstract Polycrystalline thermoelectric (TE) materials of n‐type and with compositions of Ag 1− x Pb 18 SbTe 20 ( x = 0, 0.1, 0.2) were prepared by rapid hot pressing from alloy powders, which were obtained by ball milling crystalline ingots. The ingots were synthesized from PbTe nanoparticles, made by solvothermal re…
To help understand the mechanism of chemical peeling of boron nitride nanotubes, single-walled model systems have been studied using Density Functional Theory. Dimethyl sulfoxide acts as a water transporter across the interphase via formation of a water−dimethyl sulfoxide complex, which links to an active site of the…
Crystallization phenomena of fluorochlorozirconate glasses were investigated by means of differential scanning calorimetry and inelastic neutron scattering. The precipitation of barium chloride nanoparticles from the glass matrix upon heat treatment was found to be suppressed when re-melting the glass with a reducing…
When liposomes are used as drug delivery systems, it is important that the therapeutic agent is efficiently and adequately encapsulated. In this study, cyclosporine A (CyA) was chosen as a model drug for two reasons. First, liposomes are a potential delivery system for CyA, as it has been shown that CyA has decreased…