Materials Literature
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PART I: Sustainable Energy Production NANOTECHNOLOGY FOR ENERGY PRODUCTION Energy Challenge in the 21st Century and Nanotechnology Nanotechnology in Energy Production NANOTECHNOLOGY IN DYE-SENSITIZED PHOTOELECTROCHEMICAL DEVICES Introduction Semiconductors and Optical Absorption Dye Molecular Engineering The Stable Se…
The asymmetric Cr(III) polyoxometalate complex Cs(10)[(gamma-SiW(10)O(36))(2)(Cr(OH)(H(2)O))(3)] x 17 H(2)O (1) has been synthesized in water under atmospheric pressure from the trinuclear precursor [Cr(3)(CH(3)COO)(7)(OH)(2)] and the divacant ligand [gamma-SiW(10)O(36)](8-). Complex 1 is built up of two [gamma-SiW(10…
We investigate the characteristic length scales associated with the glass transition phenomenon. By studying an atomic glass-forming liquid in negatively curved space, for which the local order is well identified and the amount of frustration opposing the spatial extension of this order is tunable, we provide insight…
The reaction of the hybrid scorpionate/cyclopentadienyl lithium salt [Li(bpzcp)(THF)] [bpzcp = 2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethylcyclopentadienyl] with 1 equiv of RMgCl proceeds cleanly to give very high yields of the corresponding monoalkyl kappa(2)-NN-eta(5)-C(5)H(4) magnesium complexes [Mg(R)(kappa…
The synthesis, structures, and ring-opening polymerization (ROP) capability of a wide range of sulfonamide-supported aluminum alkyl and alkoxide complexes are reported. The synthesis of the new protio-ligands PhCH 2 N(CH 2 CH 2 NHSO 2 R) 2 (R = Tol ( 15, H 2 N 2 Ts N Ph ) or Me ( 16, H 2 N 2 Ms N Ph )) is described. T…
Pd/Au bimetallic alloys catalyze many important reactions ranging from the synthesis of vinyl acetate and hydrogen peroxide to the oxidation of carbon monoxide and trimerization of acetylene. It is known that the atomic-scale geometry of these alloys can dramatically affect both their reactivity and selectivity. Howev…
This paper reports a molecular dynamic study to explore the diverse behavior of different generations of poly(amidoamine) (PAMAM) dendrimers in binding siRNA. Our models show good accordance with experimental measurements. Simulations demonstrate that the molecular flexibility of PAMAMs plays a crucial role in the bin…
Conjugated polymers blended with graphene represent a possible approach for making organic bulk heterojunction solar cells. In this paper, the time-resolved fluorescence dynamics of poly(3-hexylthiophene-2,5-diyl) (P3HT) and poly[2-methoxy-5-(2′-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV) blended with graphene mic…
The influence of annealing temperatures on the thermo-mechanical behavior of NiTi alloy in terms of transformation temperatures, mechanical properties at ambient temperature and the recovery stress under constrained end conditions were investigated experimentally. An attempt is made to correlate results obtained from…
We present a computational study of the plasmonic properties of gold-silica-gold multilayer nanoshells with the core offset from the center. Symmetry breaking, due to the core offset, makes plasmon resonances that are dark in concentric geometries visible. Applying plasmon hybridization theory, we explain the origin o…
We study theoretically the optical properties of quantum tubes, one-dimensional semiconductor nanostructures where electrons and holes are confined to a cylindrical shell. In these structures, which bridge between 2D and 1D systems, the electron-hole interaction may be modulated by a dielectric substance outside the q…
We show here that the morphological pathway of spontaneous dewetting of ultrathin Ag films on SiO2 under nanosecond laser melting is found to be film thickness dependent. For films with thickness h between 2 <= h <= 9.5 nm, the morphology during the intermediate stages of dewetting consisted of bicontinuous structures…
Polypyrrole-palladium (PPy-Pd) nanocomposite was deposited in situ from aqueous solution onto micrometer-sized polystyrene (PS) latex particles. The PS seed particles and resulting composite particles were extensively characterized with respect to particle size and size distribution, morphology, surface/bulk chemical…
We have investigated five different poly(ethylene glycol) (PEG, 5 kDa) catechol derivatives in terms of their spontaneous surface assembly from aqueous solution, adlayer stability, and resistance to nonspecific blood serum adsorption as a function of the type of catechol-based anchor, assembly conditions (temperature,…
Magnetic anisotropy phenomena in bimetallic antiferromagnets Mn$_2$Au and MnIr are studied by first-principles density functional theory calculations. We find strong and lattice-parameter dependent magnetic anisotropies of the ground state energy, chemical potential, and density of states, and attribute these anisotro…
Using ab initio density-functional theory we explore the behavior of thin layers of metallic ${d}^{4}$ ${\text{SrFeO}}_{3}$ confined between the ${d}^{0}$ dielectric ${\text{SrTiO}}_{3}$ in a superlattice geometry. We find that the presence of insulating ${\text{SrTiO}}_{3}$ spacer layers strongly affects the electron…
We report the formation of stable nanoparticle-polymer clusters obtained by electrostatic complexation. The nanoparticles placed under scrutiny are nanoceria (CeO2) coated by short poly(acrylic acid) moieties, whereas the polymers are cationic-neutral block copolymers. The cluster formation was monitored using differe…
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wave functions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well-suited to petascale computers, and th…
The crystalline nanocluster phase, in which nanoscale metal oxide clusters are self-assembled in three-dimensional periodic arrays, is described. The crystalline assembly of nanoparticles functionalized with technologically relevant ligands offers the opportunity to obtain unambiguous structural information that can b…
We present the results of a combined experimental and theoretical investigation of the dynamics of water-walking insects and spiders. Using high-speed videography, we describe their numerous gaits, some analogous to those of their terrestrial counterparts, others specialized for life at the interface. The critical rol…