Materials Literature
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A sparse matrix multiplication scheme with multiatom blocks is reported, a tool that can be very useful for developing linear-scaling methods with atom-centered basis functions. Compared to conventional element-by-element sparse matrix multiplication schemes, efficiency is gained by the use of the highly optimized bas…
A study on the electron relaxation dynamics and thermal cooling of colloidal gold nanoparticles (see Figure) in air and water finds that the local energy exchange with the surrounding medium occurs on the picosecond time scale, comparable with the electron–phonon relaxation, while a slow heat dissipation by water ensu…
Abstract Novel bisthienylethene‐based tetraazaporphyrin and phthalocyanine hybrids (BTE–TAPs) were prepared as photo‐switching molecules. All new compounds were characterized by mass spectrometry (MS), 1 H NMR spectroscopy, elemental analysis, UV‐vis absorption, and luminescence spectroscopy. All BTE–TAP compounds und…
Abstract A generic method has been developed for the synthesis of crystalline metal nanowires or nanotubes (such as bismuth nanotubes, tungsten nanowires) from lamellar structures. In a typical process, lamellar surfactant/inorganic composite precursors are first prepared by reacting cationic or anionic surfactants wi…
An embedded-atom-method potential for tantalum (Ta) has been carefully constructed by fitting to a combination of experimental and density-functional theory (DFT) data. The fitted data include the elastic constants, lattice constant, cohesive energy, unrelaxed vacancy formation energy, and hundreds of force data calcu…
Very long and highly oriented potassium‐doped tungsten oxide nanowires (see Figure) can be synthesized using the simple technique presented here. The mechanism of nanowire formation is investigated and a vapor–liquid–solid mechanism is proposed. This novel method can be easily scaled up and can also be extended to the…
The tubular form of crystalline boehmite AlOOH was fabricated using AlCl3·6H2O as the alumina precursor in the presence of N-cetyl-N,N,N-trimethylammonium bromide surfactant, and tubular γ-Al2O3 was obtained by calcination of boehmite AlOOH at 520 °C.
Microbial reduction of Fe(III) in illite was studied to evaluate the possibility of microbial utilization of Fe(III) in sedimentary clays and to determine the effects of bioreduction on clay composition and structure. A subsurface bacterium ( Shewanella putrefaciens CN32) and illite separates (<0.2 μm) from St. Peter…
Abstract Composites of the tetra‐anion of the perylene dye N , N ′‐di(phenyl‐3,5‐disulfonic acid)perylene‐3,4:9,10‐tetracarboxydiimide (PBITS) with layered double hydroxides (LDHs) were formed by direct synthesis (co‐precipitation at constant pH). The LDHs were of the hydrotalcite (Mg–Al–OH and Zn–Al–OH compositions).…
Abstract Single‐crystalline barium titanate nanowires are synthesized using a solution‐based method, and their ferroelectric properties are investigated by scanning probe microscopy. Pristine nanowires have diameters ranging from 5 to 70 nm and lengths exceeding 10 μm, and they possess perovskite structures with a pri…
Field-tuned quantum tunneling in two single-molecule magnets coupled antiferromagnetically and formed a supramolecule dimer is studied. We obtain step-like magnetization curves by means of the numerically exact solution of the time-dependent Schrődinger equation. The steps in magnetization curves show the phenomenon o…
We refit the NRL tight binding parameterization for Aluminium by Mehl \emph{et al} [Phys. Rev. B, 61, 4894 (2000)], to a database generated via full potential Linearized Augmented Plane Wave (LAPW) Density Functional Theory (DFT) calculations. This is performed using a global optimization algorithm paying particular a…
We develop Electrochemical Mean-Field Kinetic Equations (EMFKE) to simulate electrochemical cells. We start from a microscopic lattice-gas model with charged particles, and build mean-field kinetic equations following the lines of earlier work for neutral particles. We include the Poisson equation to account for the i…
The magnetic ground state of the antiferromagnet Kondo lattice compound Ce8Pd24Ga has been investigated using neutron powder diffraction, inelastic neutron scattering and zero-field muon spin relaxation measurements. The neutron diffraction analysis, below TN (3.6(0.2)K), reveals a commensurate type-C antiferromagneti…
Abstract Solvothermal synthesis is an important technology for the preparation of nanowires at low temperature. Nanowires can grow as long as 100 μm with the aid of polymer matrix, and under the pressure generated by solvothermal reactions, the as‐prepared nanowires are well crystallized. For water‐sensitive reactions…
Abstract The layer‐by‐layer (LbL) desposition of oppositely charged polyelectrolytes from adsorption solutions of different ionic strength onto ∼7 nm diameter carboxylic acid‐derivatized gold nanoparticles has been studied. The polyelectrolyte‐modified nanoparticles were characterized by UV‐vis spectrophotometry, micr…
We study the roughness of stylolite surfaces (i.e. natural pressure-dissolution surfaces in sedimentary rocks) from profiler measurements at laboratory scales. The roughness is shown to be nicely described by a self-affine scaling invariance. At large scales, the roughness exponent is $ζ_1 \approx 0.5$ and very differ…
The macroscopic alignment and superlattice structures of CdSe nanorods in a nematic liquid‐crystalline (LC) phase are determined by the phases that form prior to complete solvent evaporation (e.g., vortex structures in linear arrays, see Figure). By controlling the phase of the LC solution and its orientation using pr…
One-dimensional $S=1$ $\mathrm{XXZ}$ chains with uniaxial single-ion-type anisotropy are studied by numerical exact diagonalization of finite-size systems. The numerical data are analyzed using conformal field theory, the level spectroscopy, phenomenological renormalization-group, and finite-size scaling method. We th…
The deterministic growth of different shapes of ZnO crystals from nanometer to micrometer scale is reported. Tetrapods (see Figure) and dendrites have been synthesized by simply adjusting the reaction temperature and the partial pressure of oxygen within the system. Size control of these structures can be achieved. Zn…