Materials Literature
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Chain-like agglomeration (one-dimensional self-assembly) of aqueous gold nanoparticles (NPs) has been experimentally and theoretically studied. It is demonstrated that the chain growth of aqueous gold NPs is mainly triggered by the anisotropic dipolar interaction due to the Au−S bonding originating from the thiol-liga…
The stability of a dislocation defect with two pentagon-heptagon (5-7) pairs in a graphene layer is investigated within first-principles density-functional theory scheme. It is found that the structure of the dislocation defect with two 5-7 pairs becomes more stable than a local haeckelite structure which is composed…
Aperiodic tilings are interesting to mathematicians and scientists for both theoretical and practical reasons. The serious study of aperiodic tilings began as a solution to a problem in logic. Simpler aperiodic tilings eventually revealed hidden "symmetries" that were previously considered impossible, while the tiling…
Layer-by-layer (LbL) assembly is a versatile way to construct thin film nanocomposites and to modify surfaces. This technology is broadly useful because it is a simple and forgiving synthetic method. Most commonly, this approach to fabrication of an interface involves multilayer ionic assembly of polyelectrolytes. Whi…
The unique symmetry properties of second harmonic generation (SHG) microscopy enabled sensitive and selective imaging of protein microcrystals with negligible contributions from solvated proteins or amorphous protein aggregates. In studies of microcrystallites of green fluorescent protein (GFP) prepared in 500 pL drop…
We report magnetic susceptibility, specific heat, and Raman scattering investigations of alpha-TeVO4 containing V-O edge-sharing chains. These chains promote a system of ferromagnetic/antiferromagnetic spin-1/2 Heisenberg alternating exchange chains with pronounced spin frustration. The magnetic susceptibility and Ram…
We present it ab initio calculations of the electronic energy loss of charged particles moving outside a magnesium surface, from a realistic description of the one-electron band structure and a full treatment of the dynamical electronic response of valence electrons. Our results indicate that the finite width of the p…
The role of graphene in mediating the exchange interaction is theoretically investigated when placed between two ferromagnetic dielectric materials. The calculation based on a tight-binding model illustrates that the magnetic interactions at the interfaces affect not only the graphene band structure but also the therm…
Atomic scale computer simulations on structures and photo induced volume changes of flatly and obliquely deposited amorphous selenium films have been carried out in order to understand how the properties of chalcogenide glasses are influenced by their preparation method. Obliquely deposited a-Se thin films contain mor…
We have performed Diffusion Quantum Monte Carlo simulations of Li clusters showing that Resonating-Valence-Bond (RVB) pairing correlations between electrons provide a substantial contribution to the cohesive energy. The RVB effects are identified in terms of electron transfers from s- to p-like character, constituting…
A new type of superalkali-(super)halogen compound, BLi6-X (X = F, LiF2, BeF3, BF4), is theoretically predicted. The interaction between superalkali BLi6 and different shaped superhalogen X is found to be strong and ionic in nature. Bond energies of these BLi6-X species are in the range of 151.3-220.6 kcal/mol at the C…
Reproducible detection of a target molecule is demonstrated using temporally stable solution-phase silica-void-gold nanoparticles and surface-enhanced Raman scattering (SERS). These composite nanostructures are homogeneous (diameter = 45 +/- 4 nm) and entrap single 13 nm gold nanoparticle cores inside porous silica me…
We examine the molecular dynamics of crystal growth in the presence of surface melting and surface impurities, and from this propose a detailed microscopic model for the growth of ice from the vapor phase. Our model naturally accounts for many aspects of the experimental data that are otherwise difficult to explain, a…
We use neutron scattering to study the spin and lattice structure of single-crystal ${\text{SrFe}}_{2}{\text{As}}_{2}$, the parent compound of the FeAs-based superconductor $(\text{Sr},\text{K}){\text{Fe}}_{2}{\text{As}}_{2}$. We find that ${\text{SrFe}}_{2}{\text{As}}_{2}$ exhibits an abrupt structural phase transiti…
The dehydrogenation of ammonia borane (AB) and methylammonia borane (MeAB) is shown to be catalyzed by several Ru-amido complexes. Up to 1 equiv of H2 (1.0 system wt %) is released from AB by as little as 0.03 mol % Ru within 5 min, and up to 2 equiv of H2 (3.0 system wt %) are released from MeAB with 0.5 mol % Ru in…
The higher patency rates of cardiovascular implants, including vascular bypass grafts, stents, and heart valves are related to their ability to inhibit thrombosis, intimal hyperplasia, and calcification. In native tissue, the endothelium plays a major role in inhibiting these processes. Various bioengineering research…
We reduce the dimensionless interaction strength alpha in graphene by adding a water overlayer in ultrahigh vacuum, thereby increasing dielectric screening. The mobility limited by long-range impurity scattering is increased over 30%, due to the background dielectric constant enhancement leading to a reduced interacti…
The rapid advancement of nanotechnology has created a vast array of engineered nanomaterials (ENMs) which have unique physical (size, shape, crystallinity, surface charge) and chemical (surface coating, elemental composition and solubility) attributes. These physicochemical properties of ENMs can produce chemical cond…
Experimental results have shown that the kinetics of bond formation in chemical cross-linking of gelatin solutions are strongly affected not only by gelatin and reactant concentrations but also by the solution pH. We present an extended numerical investigation of the phase diagram and of the kinetics of bond formation…
A simple model featuring a double well potential is used to represent a liquid that is quenched from an ergodic state into a history-dependent glassy state. Issues surrounding the application of the Jarzynski equality to glass formation are investigated. We demonstrate that the Jarzynski equality gives the free energy…