Carbon Nanotubes: Synthesis, Integration, and Properties
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Chemical- or Radiation-Assisted Selective Dealloying in Bimetallic Nanoclusters
A selective dealloying in bimetallic nanoclusters prepared by ion implantation has been found upon thermal annealing in oxidizing atmosphere or irradiation with light ions. In the first process, the incoming oxygen interacts preferentially with copper promoting Cu2O formation, therefore extracting copper from the allo…
Syntheses and Structures of Photochromic Silver(I) Coordination Polymers with cis-1,2-Dicyano-1,2-bis(2,4,5-trimethyl-3-thienyl)ethene
Five novel silver(I) coordination polymers with cis-1,2-dicyano-1,2-bis(2,4,5-trimethyl-3- thienyl)ethene (cis-dbe) were synthesized and are characterized in this paper. Treatment of AgCF(3)SO(3) or AgCF(3)CO(2) with cis-dbe afforded [Ag(2)(cis-dbe)(CF(3)SO(3))(2)] (1) and [Ag(2)(cis-dbe)(CF(3)CO(2))(2)] (2), and both…
Energy landscapes of model glasses. II. Results for constant pressure
New geometry optimization techniques are introduced for characterizing local minima, transition states, and pathways corresponding to enthalpy surfaces at constant pressure. Results are obtained for comparison with the potential energy surfaces of model glass formers studied in previous work. The constant pressure con…
Tetranuclear nickel(ii) complexes with genuine µ3-1,1,3 and µ4-1,1,3,3 azide bridges
Unique tetranickel(II) complexes have been synthesized which incorporate genuine mu3-1,1,3 or mu4-1,1,3,3 bridging azido ligands. Identification of two distinct isomeric mu4-1,1,3,3 binding modes confirms the structural flexibility of the quadruply bridging azide.
Multilayer water adsorption on rutile TiO2(110): A first-principles study
The adsorption of water on the TiO2(110) surface has become the model process in efforts to understand metal oxide–aqueous solution interfaces. Considerable progress has been made in understanding low-coverage situations where first-principle calculations have been employed to good effect. However, current theory is l…
First Radical Cation Salt of Paramagnetic Transition Metal Complex Containing TTF as Ligand, [CuII(hfac)2(TTF-py)2](PF6)·2CH2Cl2 (hfac = Hexafluoroacetylacetonate and TTF-py = 4-(2-Tetrathiafulvalenyl-ethenyl)pyridine)
The preparation, X-ray crystal structure, EPR data, and magnetic measurement of [Cu(II)(hfac)(2)(TTF-py)(2)](PF(6)).2CH(2)Cl(2), a novel material where the conducting and the localized spin systems are covalently linked through conjugated bridges, are reported. The partial oxidation of the TTF-type organic donor ligan…
Magnetic Phase Diagram of GdNi2B2C: Two-ion Magnetoelasticity and Anisotropic Exchange Couplings
Extensive magnetization and magnetostriction measurements were carried out on a single crystal of GdNi2B2C along the main tetragonal axes. Within the paramagnetic phase, the magnetic and strain susceptibilities revealed a weak anisotropy in the exchange couplings and two-ion tetragonal-preserving alpha-strain modes. W…
Structure and bonding of dense liquid oxygen from first principles simulations
Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a semi-conducting to a poor metallic state occurring over a wide pressure range. At approx…
Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis
We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic ``transparent'' convergence, convergence with a priori prediction of errors, to beyond chemical (millihart…
Magnon Specific Heat of Single Crystal Borocarbides RNi2B2C (R=Tm, Er, Ho, Dy, Tb, Gd)
Zero-field specific heat of the single crystals RNi2B2C (R= Er, Ho, Dy, Tb, Gd) was measured within the temperature range 0.1 K
Random-Site Cation Ordering and Dielectric Properties of PbMg1/3Nb2/3o3-PbSc1/2Nb1/2o3
(1-x)PbMg1/3Nb2/3O3-(x)PbSc1/2Nb1/2O3 (PMN-PSN) solid solution crystals have been grown by the flux method in the whole concentration range. X-ray supercell reflections due to B-cation ordering were observed for as-grown crystals from the 0.1 < x < 0.65 compositional range. Though the ordered domains are rather large…
Structural Tunability of the Plasmon Resonances in Metallic Nanoshells
Using the time-dependent LDA method, we investigate the tunability of the optical polarizability of small metallic nanoshells. We show that the energies of the two dipolar plasmon resonances vary with the ratio of shell thickness to particle radius in a manner similar to what has been predicted using classical Mie sca…
Luminescent Polymer Containing the Eu(III) Complex Having Fast Radiation Rate and High Emission Quantum Efficiency
Radiation rates and emission quantum yields of Eu(III) were modified using asymmetric deuterated Eu(III) complexes doped in poly(methyl methacrylate) (PMMA) deuterated tris-(hexafluoroacetylacetonato)europium(III) with phospine oxide in order to produce lowthreshold levels for laser transmission and amplifier emission…
The first-order Raman spectra of OsO2
The first-order Raman spectra of the transition metal dioxide OsO 2 with tetragonal rutile structure have been measured at room temperature. A linearly polarized argon laser light source and completely oriented single-crystal samples have made possible unambiguous determination of the four allowed Raman-active phonon…
Rapid endothelialization of PhotoFix natural biomaterial vascular grafts
To date, no off-the-shelf graft has performed better than the autologous vessel in applications requiring small-bore (< 6-mm diameter) vascular grafts. Much research has been devoted to seeding endothelial cells on synthetic grafts to improve their long-term clinical performance. One key challenge is the ability to re…
Syntheses, crystal structures, ferroelectrics and magnetic properties of [R-BzPy]2[Cu(mnt)2] complexes ([R-BzPy]+ = 1-(4′-R-benzyl)pyridinium, R = NO2 or Br; mnt2– = maleonitriledithiolate)
The structures of two ion-pair complexes, which consist of 1-(4′-R-benzyl)pyridinium (R = NO2 (1), Br (2)) and bis(maleonitriledithiolato)cuprate(II), have been determined by X-ray single crystal analyses, and the results show the stacking patterns in 1 and 2 are different from each other although the difference betwe…
Study of the low-frequency Raman scattering in NaNbO3crystal
The Raman scattering spectrum of the sodium niobate crystal, in both P and R phases, has been investigated from room temperature up to 440 ° C. The dependence of the low-frequency (LF) spectrum clearly reveals, for the first time, over a wide temperature range, the presence of a strong quasi-elastic scattering below a…
Thermodynamic analysis of temperature-graded ferroelectrics
A Landau–Ginzburg thermodynamic model is constructed and used to develop a methodology for analyzing temperature-graded ferroelectrics. Spatial nonuniformities in temperature are shown to give rise to nonuniformities in polarization with corresponding spatial variations. The magnitude and the sign of the polarization…
Mixed alkali effect in borate glasses - electron paramagnetic resonance and optical absorption studies in Cu2 dopedxNa2O– (30 x)K2O– 70B2O3glasses
The mixed alkali borate glasses $xNa_2O-(30 - x)K_2O-70B_2O_3$ (5 \\leq x \\leq 25, doped with 0.5 mol% of CuO, have been investigated, using electron paramagnetic resonance (EPR) and optical absorption techniques, as a function of mixed alkali content, to look for the 'mixed alkali effect' (MAE) on the spectral prope…