Materials Literature
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The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold electrodes through chemically different end groups. Using a first-principles based s…
A first-principles investigation of the anomalous ferromagnetism of a quasi-one-dimensional Co chain at the Pt(111) step edge is reported. Our calculations show that the symmetry breaking at the step leads to an easy magnetization axis at an odd angle of $\sim20^{\circ}$ {\em towards} the Pt step, in agreement with ex…
We present a microscopic theory of single-electron tunneling through metallic nanoparticles connected to the electrodes through molecular bridges. It combines the theory of electron transport through molecular junctions with the description of the charging dynamics on the nanoparticles. We apply the theory to study si…
We study tunneling between a localized defect state and a conduction band in the presence of strong electron-electron and electron-phonons interactions. We derive the tunneling rate as a function of the position of the defect energy level relative to the Fermi energy of conduction electrons. We argue that our results…
We have investigated the preparation and bulk magnetic properties of NaxCoO2 in the range 0.5
The non-reversing enthalpy near Tg, DHnr, in bulk GexAsxS1-2x glasses is found to display a global minimum (~0) in the 0.11 < x < 0.15 range, the reversibility window. Furthermore, the DHnr term is found to age for glass compositions both below (x < 0.11) and above (x > 0.15) the window but not in the window. Glass co…
We report on the effects of spin fluctuations, magnetic ordering, and external magnetic field on the dielectric constant of the ferromagnet ${\mathrm{S}\mathrm{e}\mathrm{C}\mathrm{u}\mathrm{O}}_{3}$, and the antiferromagnet ${\mathrm{T}\mathrm{e}\mathrm{C}\mathrm{u}\mathrm{O}}_{3}$. A model based on the coupling betwe…
Properties of BaTiO3 colloidal quantum dots and wires are simulated using a first-principles-based approach. Large atomic off-center displacements (that are robust against capping matrix materials) are found to exist in very small (<5 nm) dots. We further determine the size dependences of electrical and electromechani…
Thermoelectric power (TEP) of individual single walled carbon nanotubes (SWNTs) has been measured at mesoscopic scales using a microfabricated heater and thermometers. Gate electric field dependent TEP modulation has been observed. The measured TEP of SWNTs is well correlated to the electrical conductance across the S…
Abstract Polyolefins (POs) constitute an extremely interesting family of materials. They include large‐volume materials such as polyethylene and polypropylene and specialty materials. Outstanding scientific and technology developments have led to the most aggressive, endless, always increasing, successful growth speed…
Many-body dissipative particle dynamics is constructed to exhibit vapor-liquid coexistence, with a sharp interface, and a vapor phase of vanishingly small density. The application to fluid mechanics problems involving free surfaces is illustrated by simulation of a pendant drop. The model is an unusual example of a so…
The formation ofpolysaccharide films based on the alternate deposition of chitosan (CHI) and hyaluronan (HA) was investigated by several techniques. The multilayer buildup takes place in two stages: during the first stage, the surface is covered by isolated islets that grow and coalesce as the construction goes on. Af…
The ASTRAL Compendium provides several databases and tools to aid in the analysis of protein structures, particularly through the use of their sequences. Partially derived from the SCOP database of protein structure domains, it includes sequences for each domain and other resources useful for studying these sequences…
The Structural Classification of Proteins (SCOP) database is a comprehensive ordering of all proteins of known structure, according to their evolutionary and structural relationships. Protein domains in SCOP are hierarchically classified into families, superfamilies, folds and classes. The continual accumulation of se…
Electrospinning is a technique used to produce micron to submicron diameter polymeric fibers. The surface of electrospun fibers is important when considering end-use applications. For example, the ability to introduce porous surface features of a known size is required if nanoparticles need to be deposited on the surf…
Second- and third-harmonic generation in silicon carbide ( SiC ) nanopowders embedded in a polymethyl methacrylate ( PMMA ) film are studied using nano-, pico-, and femtosecond laser pulses. Second- and third-harmonic generation processes are shown to allow the detection of absorptive agglomerates of nanocrystals in t…
The nonlinear behaviors of the dielectric and piezoelectric responses of 〈001〉 oriented Pb(Zn1/3Nb2/3)O3-xPbTiO3 (PZN-PT) single crystals for x=4.5% and 8% have been investigated as a function of ac electric fields and dc bias fields. At relatively low applied fields, the polarization and strain of PZN-PT single cryst…
Se presenta una investigación Mössbauer detallada de magnetitas preparadas bajo diferentes condiciones hidrotermales y dopadas con Cu y Cr. Las muestras fueron caracterizadas utilizando la espectrometría Mössbauer a temperatura ambiente, espectroscopia infrarroja y difracción de rayos X. Los resultados Mössbauer muest…
We study the effect of magnetic scattering on transport in a system with strong structural disorder, using exact finite-size calculation of the low-frequency optical conductivity. At weak electron-spin coupling, spin disorder leads to a decrease in resistivity, by weakening the quantum interference precursors to Ander…
The catalytic oxidation of toluene on the Pt(111) surface has been characterized, in flowing oxygen pressures up to 0.01 Torr, using temperature-programmed fluorescence yield near-edge spectroscopy (TP-FYNES). During TP-FYNES oxidation experiments in flowing oxygen pressures, a dehydrogenated C 7 H 7 η 7 -phenylmethyl…