Materials Literature
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We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine [Cu(II)Pc] crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green's funct…
Abstract A mononuclear lanthanide–radical complex [Tb(hfac)3(NITPhSCH3)2] (1) and a one‐dimensional chain complex [Tb(hfac)3(NITPhSCH3)]n (2) {hfac = hexafluoroacetylacetonate, NITPhSCH3 = 2‐[4‐(methylthio)phenyl]‐4,4,5,5‐tetramethylimidazolin‐1‐oxyl 3‐oxide} have been synthesized. Single‐crystal X‐ray diffraction stu…
Abstract We have investigated the predictive capability of a widely used group of density functional theory (DFT) methods on the interaction (hyper)polarizability of the two water molecules in the water dimer. We find that compared with conventional ab initio methods, DFT gives a different picture of the dipole moment…
Presented here are angle dependence studies on the surface enhanced Raman (SER) signal obtained from dye placed on plasmon active nanocavity arrays. A comparative study was carried out between two modified array supports. One array had dye placed only on the interior walls of the cavities in the array. The other array…
The phase change memory with monolayer chalcogenide film (Si18Sb52Te30) is investigated for the feasibility of multilevel data storage. During the annealing of the film, a relatively stable intermediate resistance can be obtained at an appropriate heating rate. The transmission electron microscopy in situ analysis rev…
We demonstrate that electron beam irradiation with precise dosage control under clean vacuum conditions can induce bond disorder and inter-valley scattering but not necessarily lattice damage in high quality single-layer graphene, as evidenced by the changes of temperature-dependent transport properties, quantum Hall…
We report a facile method to synthesize water-soluble gold nanoparticles (AuNPs) using a biosurfactant sodium cholate as reducing reagents and protective groups in aqueous solution at ambient temperature. The diameters (13-70 nm) of uniform AuNPs can be readily adjusted by changing the initial molar ratio of sodium ch…
Angle-resolved photoemission spectroscopy (ARPES) has generally been carried out at energies below \ensuremath{\sim}150 eV, but there is growing interest in going to higher energies so as to achieve greater bulk sensitivity. To this end, we have measured ARPES spectra from a tungsten (110) crystal in a plane containin…
Computational methods are used to control the degree of structural order in a variety of carbon materials containing primarily sp2 bonding. Room-temperature thermal conductivities are computed using non-equilibrium molecular dynamics. Our results reproduce experimental data for amorphous and glassy carbons and confirm…
The microstructure of particles suspended in concentrated polymer solutions is examined with small-angle X-ray scattering and small-angle neutron scattering. Of interest are changes to long wavelength particle density fluctuations in ternary mixtures of silica nanoparticles suspended in concentrated solutions of poly(…
Natural materials such as nacre exhibit a high resistance to crack propagation, inspiring the development of artificial composites imitating the structure of these biological composites. We use a phase field approach to study the role played by the elastic modulus mismatch between stiff and soft layers on crack propag…
Nanowalls are novel nanostructures whose networked morphology holds potential for applications such as solar cells and gas sensors. The realization of such nanowall-based devices depends directly on a comprehensive understanding of the nanowall growth, namely, its competition with nanowire growth and the role of seed…
We demonstrate the use of "click" chemistry to form electrochemically and photoelectrochemically active molecular interfaces to SnO(2) nanoparticle thin films. By using photochemical grafting to link a short-chain alcohol to the surface followed by conversion to a surface azide group, we enable use of the Cu(I)-cataly…
Abstract The crystal and molecular structures of the rare earth carbonates with the general formulae [C(NH 2 )] 3 [Ln(CO 3 ) 4 (H 2 O)] · 2H 2 O (where Ln = Pr 3+ , Nd 3+ , Sm 3+ , Eu 3+ , Gd 3+ , Tb 3+ ) and [C(NH 2 )] 3 [Ln(CO 3 ) 4 ] · 2H 2 O (where Ln = Y 3+ , Dy 3+ , Ho 3+ , Er 3+ , Tm 3+ , Yb 3+ , Lu 3+ ) were d…
UV absorption spectra of the Lindqvist polyoxometalate [W(6)O(19)](2-) were predicted by relativistic time-dependent density functional theory with several combinations of density functional and basis set. Hybrid functionals with frozen-core Slater basis sets were found to provide the best agreement with experiment wh…
Regenerated cellulose fibers from bagasse and wood were produced under various processing conditions using the ionic liquid 1-butyl-3-methylimidazolium chloride (BMIMCl) as a solvent. Two different ionic liquid solutions were prepared with 6 wt% of bagasse cellulose and 6 wt% of wood cellulose. The solutions were extr…
The defect structure of a homoepitaxial thin film of SrTiO3 containing excess Ti grown by pulsed laser deposition is investigated. The Sr/Ti ratio of the film is controlled to possess a slight excess of Ti by tuning the laser fluence. High-resolution transmission electron microscopy and electron energy loss spectrosco…
This study evaluated the potential of glauconitic sandstone as a fertilizer for supplying potassium to plants. The glauconite sandstone (Maraveh, Iran), as analyzed by X-ray fluorescence, was composed of 2.24% potassium oxide plus high contents of silicon, aluminum and ferric oxide. One-year old olive trees, Olea euro…
When a metal undergoes a transition to an insulator it will lose its electronic Fermi surface. Interestingly, in some situations a ``ghost'' Fermi surface of electrically neutral spin carrying fermions may survive into the insulator. Such a novel ghost Fermi surface has been proposed to underlie the properties of a fe…
This article presents a procedure of the activation of halloysite and a method of the synthesis of nucleus-sheath type filler. The effects of the nanoadditives obtained on the thermal properties, flammabilities and fire hazards of peroxide and sulfur vulcanizates of NBR and SBR rubbers, are discussed. Based on the tes…