Materials Literature
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Covalent functionalization of shortened multiwalled carbon nanotubes (MWNTs) with a natural low molecular weight chitosan (LMCS) was accomplished by a nucleophilic substitution reaction. Amino and primary hydroxyl groups of the LMCS contributed mainly to the formation of MWNT-LMCS conjugates. The LMCS content in the M…
An excess of bis-1,3-(4-iodophenyl)bicyclo[1.1.1]pentane, prepared in 63 % yield by iodination of 1,3-diphenylbicyclo[1.1.1]pentane, was selectively mono-coupled with 9-ethynyl-1,5-dimethoxy-10-phenylethynylanthracene (26), and subsequently with the zinc derivatives of 1-(2-methyl/methoxy-4-methyl-5-phenylthiophen-3-y…
Wurtzite ZnO can be substituted with up to $\ensuremath{\sim}30%$ MgO to form a metastable ${\mathrm{Zn}}_{1\ensuremath{-}x}{\mathrm{Mg}}_{x}\mathrm{O}$ alloy while still retaining the wurtzite structure. Because this alloy has a larger band gap than pure ZnO, ${\mathrm{Zn}}_{1\ensuremath{-}x}{\mathrm{Mg}}_{x}\mathrm{…
Photon-assisted electron transport in ballistic graphene is analyzed using scattering theory. We show that the presence of an ac signal (applied to a gate electrode in a region of the system) has interesting consequences on electron transport in graphene, where the low energy dynamics is described by the Dirac equatio…
Using a simple mean field density functional theory (DFT), the authors investigate the structure and phase behavior of a model colloidal fluid composed of particles interacting via a pair potential which has a hard core of diameter sigma, is attractive Yukawa at intermediate separations, and is repulsive Yukawa at lar…
This study aims to assess present day density functionals in the description of spin crossover iron(II) complexes. Two recently synthesized spin crossover complexes were considered. Theoretical calculations were made using 53 of the most popular exchange-correlation density functionals with triple zeta plus polarizati…
The excited state of colloidal nanoheterostructures consisting of a spherical CdSe nanocrystal with an epitaxially attached CdS rod can be perturbed effectively by electric fields. Field-induced fluorescence quenching coincides with a conversion of the excited state species from the bright exciton to a metastable trap…
Surface-biofunctionalized synthetic polymer fibers composed of a fiber-forming host polymer and an oligopeptide conjugate are prepared by electrospinning. The conjugate consists of a polypeptide segment and a polymer block that is compatible with the host polymer. Because the more polarizable peptide segment migrates…
An innovative glass/glass ceramic based on the GeSe2–Ga2Se3–CsCl system is reported. This material is the first reported glass/glass ceramic transparent from the visible to the far-IR, has improved mechanical properties over selenide glasses, and is compatible with high-precision molding, making it suitable for applic…
From the basis of ab initio electronic structure calculations which include the effects of thermally excited magnetic fluctuations, we predict Mn-stabilized cubic zirconia to be ferromagnetic above 500 K. We find this material, which is well known both as an imitation diamond and as a catalyst, to be half-metallic wit…
Cuprous oxide (Cu 2 O) nanostructures have been synthesized by anodic oxidation of copper through a simple electrolysis process employing plain water (with ionic conductivity ∼6 μS/m) as an electrolyte. No special electrolytes, chemicals, and surfactants are needed. The method is based on anodization pursuant to the s…
We propose that the inversion symmetry of the graphene honeycomb lattice is spontaneously broken via a magnetic-field-dependent Peierls distortion. This leads to valley splitting of the n=0 Landau level but not of the other Landau levels. Compared to Quantum Hall valley ferromagnetism recently discussed in the literat…
We report the detection of quantum confinement in single InAs-InP core-shell nanowires. The wires having an InAs core with ~25 nm diameter are characterized by emission spectra in which two peaks are identified under high excitation intensity conditions. The peaks are caused by emission from the ground and excited qua…
Applying time differential perturbed angular correlation (TDPAC) spectroscopy and \emph{ab initio} calculations, we have investigated possible lattice instabilities in Sr$_{2}$RuO$_{4}$ by studying the electric quadrupole interaction of a $^{111}$Cd probe at the Ru site. We find evidence for a dynamic lattice distorti…
Strained nanowires with varying InAs/InP core-shell thicknesses were grown using Chemical Beam Epitaxy. Microphotoluminescence spectroscopy, performed at low temperature, was then used to study the optical properties of single wires. Emission from the InAs core was observed and its dependence on the shell thickness/co…
We study the dielectric functions of the series of simple hydrides LiH, NaH, $\mathrm{Mg}{\mathrm{H}}_{2}$, and $\mathrm{Al}{\mathrm{H}}_{3}$, and of the complex hydrides ${\mathrm{Li}}_{3}\mathrm{Al}{\mathrm{H}}_{6}$, ${\mathrm{Na}}_{3}\mathrm{Al}{\mathrm{H}}_{6}$, $\mathrm{Li}\mathrm{Al}{\mathrm{H}}_{4}$, $\mathrm{N…
The unusual properties of elemental plutonium have long been a puzzle. It has been suggested that these properties may be related to quantum criticality [G. Chapline, J. L. Smith LA Sci 26 (2000) 1]. In this talk we will describe some experimental observations on rare earth and actinide materials which suggest that th…
In a previous work we developed a family of orbital-free tensor equations for DFT [J. Chem. Phys. 124, 024105 (2006)]. The theory is a combination of the coupled hydrodynamic moment equations hierarchy with a cumulant truncation of the one-body electron density matrix. A basic ingredient in the theory is how to trunca…
Polarizabilities and second hyperpolarizabilities of polyacetylene and a hydrogen chain are evaluated by density functional theory (DFT) using a hybrid generalized gradient approximation functional with correct long-range electron-electron interactions. The well known catastrophic overestimate of the hyperpolarizabili…
We show that the electron-phonon coupling in graphene, in contrast with the nonrelativistic two-dimensional electron gas, leads to shifts in the phonon frequencies that are nontrivial functions of the electronic density. These shifts can be measured directly in Raman spectroscopy. We show that depending whether the ch…