Materials Literature
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Noncovalent functionalization of single wall carbon nanotubes (SWNTs) by biological and conjugated polymers promises significant improvements in their properties important for future nanotube-based optoelectronic and photovoltaic devices. Using a combination of molecular mechanics and quantum chemistry methods, we inv…
In this work, the graphene/α-SiO2(0001) interface is calculated using density functional theory. On the oxygen-terminated SiO2 surface, atomic structure reconstruction occurs at the graphene/SiO2 interface to eliminate the dangling bonds. The interface interaction is 77 meV/C atom, which indicates that van der Waals f…
The absolute value and temperature dependence of the in-plane magnetic penetration depth $\ensuremath{\lambda}$ have been measured on a single crystal of Ba(Co${}_{0.074}$Fe${}_{0.926}{)}_{2}$As${}_{2}$ using low-energy muon-spin rotation and microwave cavity perturbation. The magnetic field profiles in the Meissner s…
The mutiferroic Bi1−xEuxFeO3 nanoparticles with x = 0 to 0.4 are studied by x-ray diffraction (XRD), Raman spectra and electron spin resonance (ESR) with X-band (9.53 GHz), in order to investigate the doping effect on crystalline and spin structures. Both XRD and Raman spectrum reveal a structural transformation at x…
A microscopic understanding of magnetoelectricity, i.e., the coupling between magnetic (electric) properties and external electric (magnetic) fields, is a crucial milestone for future generations of electrically controlled spintronic devices. Here, we focus on the first magnetoelectric known to mankind: magnetite. By…
Nitrogen-doped diamond was synthesized in open air using laser-assisted combustion flame method. A wavelength-tunable CO2 laser was used to resonantly excite the vibration modes of ammonia molecules, which were added into the diamond forming combustion flame. The wavelength of the CO2 laser was tuned to match frequenc…
We present a computational study of the morphology of adsorbed monolayers on quasicrystalline surfaces with five- and seven-fold symmetry. The phase field crystal model is employed to first simulate the growth of the quasicrystal surfaces and then to elastically couple a two-dimensional film to the substrate. We find…
Abstract Polyaniline (PANI) is one of the most widely used conductive polymers because of its ease of synthesis in addition to its good electrical properties. However, the difficulty in its processability limits its potential applications. In this work, conductive emeraldine salt (i.e., one of the different oxidation…
Abstract The purpose of this study was to develop a degradable thermoset shape‐memory polymer from poly(β‐amino ester) (PBAE) networks. PBAE was chosen to be the crosslinker as it is biodegradable and has been projected as a potential material for biomedical applications. The low glass transition temperature of PBAE w…
Abstract Benzyl nitrite (PhCH 2 ONO) was previously identified as the pivotal intermediate in the HNO 3 ‐mediated oxidation of benzyl alcohol. Its acid‐catalyzed decomposition yields benzaldehyde and HNO, the precursor of undesirable N 2 O. Most likely, an analogous mechanism is responsible for the formation of N 2 O…
Within a knowledge-based multiscale simulation approach for ferroelectric materials, the atomic level can be linked to the mesoscale by transferring results from first-principles calculations into a phase-field model. A recently presented routine (Völker et al 2011 Contin. Mech. Thermodyn. 23 435–51) for adjusting the…
The conformational structure and electronic spectra properties of a series of bay substituted perylenediimides (PDI) derivatives have been investigated by means of density functional theory (DFT) and time-dependent DFT. The B3LYP and PBE0 hybrid exchange-correlation functionals were applied in conjunction with the dou…
We report the Griffiths phase (GP) scenario for isovalent doping in antiferromagnetic La(0.32)Eu(0.68)MnO(3). Rietveld refinement of structural data displays strong crystal structural distortion. The dc and ac magnetic studies nicely demonstrate unambiguous aspects of robust GP. The presence of ferromagnetically corre…
CH 3 Br, like CH 3 OH in the Methanol-To-Gasoline process, can be readily directly converted to petrochemicals and liquid fuels. CH 3 Br can be obtained in high yields by the direct bromination of methane using relatively low reaction temperatures and pressure, but with the formation of dibromomethane (DBM) as a prima…
Here we report the successful fabrication of tin-doped indium oxide (ITO) nanofibers using a scalable Forcespinning™ method. In this environmentally-friendly process, water was used as the only solvent for both Polyvinylpyrrolidone (PVP, the sacrificial polymer) and the metal chloride precursor salts. The obtained pre…
Abstract A one‐pot method which involves peeling graphite nanosheets (GNs) off into graphenes in polymer solution and in situ forming polymer/graphene sheets nanocomposites by using ball milling is presented. Via this approach, nanocomposites based on maleic anhydride grafted poly (ethylene‐ co ‐vinyl acetate) (EVA‐ g…
A software suite, SABER (Selection of Active/Binding sites for Enzyme Redesign), has been developed for the analysis of atomic geometries in protein structures, using a geometric hashing algorithm (Barker and Thornton, Bioinformatics 2003;19:1644-1649). SABER is used to explore the Protein Data Bank (PDB) to locate pr…
We report the fabrication of totally organic hydrogel-based microelectrodes of poly(3,4-ethylenedioxythiophene) (PEDOT), which exhibit a lowered sheet resistivity of about 100 Ω/□. The preparation process starts with the electrodeposition of conductive PEDOT (ca. 20 S cm –1 ) on Pt microelectrodes. After laminating hy…
We theoretically investigate the interplay between charge ordering and magnetic states in quasi-one-dimensional molecular conductors TMTTF(2)X, motivated by the observation of a complex variation of competing and/or coexisting phases. We show that the ferroelectric-type charge order increases two-dimensional antiferro…
Tensile tests were performed in situ in a transmission electron microscope to investigate the twinning mechanism in non-modulated Ni–Mn–Ga martensite. The reorientation of the twin variants occurs via twinning dislocations. Their generation and movement were followed; the glide plane and Burgers vector were verified.…