Materials Literature
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We investigated the reaction paths of Stone-Wales rearrangement (SWR), i.e., π/2 rotation of two carbon atoms with respect to the midpoint of the bond, in graphene and carbon nanotube quantum chemically. Our particular attention is focused on the roles of electronic excitations and conical intersections (CIs) in the r…
The doping-charge effects on the electronic structure and stability of hydrogenated graphene have been investigated using density functional theory. Charge doping profoundly decreases the exchange splittings of the magnetic states, but has a negligible effect on the nonmagnetic states in hydrogenated graphene. The tun…
The reaction of oleum (65% SO(3)) with the tetrachlorides of silicon, germanium, and titanium, respectively, led to the complex disulfates Sr(2)[M(S(2)O(7))(4)] (M = Si, Ge), Ba[M(S(2)O(7))(3)] (M = Si, Ge, Ti) and Pb[M(S(2)O(7))(3)] (M = Ge, Ti) if strontium, barium, and lead were used as divalent counter cations. Th…
Open structure ZnO/CdSe core/shell nanoneedle arrays were prepared on a conducting glass (SnO2:F) substrate by solution deposition and electrochemical techniques. A uniform CdSe shell layer with a grain size of approximately several tens of nanometers was formed on the surface of ZnO nanoneedle cores after annealing a…
Novel comb-like polymeric and oligomeric drug carriers combining backbone -copolymers of 5-tertbutylperoxy-5-methyl-1-hexene-3-yne (VEP) and glycidyl methacrylate (GMA) -and side PEG chains of various lengths were synthesized. Nanosized delivery systems containing conjugates of water soluble anticancer drug Doxorubici…
The synthesis and characterization of a new layered compound with the composition (PbSe) 1·16 TiSe 2 in thin-film form is reported in this study. The structure of the new compound was characterized by specular and in-plane synchrotron x-ray diffraction studies, which indicate that the compound can be described as a la…
Abstract Two lanthanide‐containing polyoxometalates (POMs) have been developed as Lewis acid–base catalysts for highly selective and efficient oximation of various aldehydes and ketones under mild conditions.
Alloy discovery and development is slowed by trial and error methods used to identify beneficial alloying elements. This fact has led to suggestions that integrating quantum theory and modeling with traditional experimental approaches might accelerate the pace of alloy discovery. We report here on one such effort, usi…
OBJECTIVE: Few epidemiological studies have addressed the health of workers exposed to novel manufactured nanomaterials. The small current workforce will necessitate pooling international cohorts. METHOD: A road map was defined for a globally harmonized framework for the careful choice of materials, exposure character…
The description of the electronic structure and magnetic properties of multi-centers transition metal complexes, especially of mixed-valence compounds, still represents a challenge for density functional theory (DFT) methods. The energies and the geometries of the correctly symmetrized low-spin ground state are estima…
Twelve compounds based on lateral fluorinated bistolane moieties with cyano or trifluoromethyl terminal groups were synthesised with Hagihara–Sonogashira cross-coupling reaction. The molecular structures of the compounds were confirmed by Fourier transform infrared, 1H-nuclear magnetic resonance and mass spectrometry.…
Diatoms have evolved a variety of colonial life forms in which cells are connected by organic threads, mucilage pads or silicate structures. In this study, we provide the first description of a novel strategy of colony formation among marine planktonic diatoms. Bacteriastrum jadranum forms loose but regular chains wit…
A new family of [2 × 2] tetranuclear 3d-4f heterometallic complexes have been synthesized. These are [Zn(2)Dy(2)L(2)(μ(3)-OH)(2)(μ(4)-OH)(dbm)(2)(MeOH)(2)](NO(3))·2H(2)O·MeOH (3), [Ni(2)Dy(2)L(2)(μ(3)-OH)(2)(μ(4)-OH)(dbm)(2)(MeOH)(2)](NO(3))·MeOH (4), [Ni(2)La(2)L(2)(μ(3)-OH)(2)(μ(4)-OH)(dbm)(2)(MeOH)(2)](ClO(4))·H(2)…
We provide detailed characterization of properties for 3-methyl-1,2-BN-cyclopentane 1 that are relevant to H(2) storage applications such as viscosity, thermal stability, H(2) gas stream purity, and polarity. The viscosity of 1 at room temperature is 25 ± 5 cP, about one fourth the viscosity of olive oil. TGA/MS analy…
Supramolecular materials with noncovalent bonds have attracted much attention due to their exclusive properties differentiating them from materials formed solely by covalent bonds. Especially interesting are rotor molecules of topological complexes that shuttle along a polymer chain. The shuttling of these molecules s…
Five mixed-metal mixed-valence Mo/V polyoxoanions, templated by the pyramidal SeO(3)(2-) heteroanion have been isolated: K(10)[Mo(VI)(12)V(V)(10)O(58)(SeO(3))(8)]⋅18 H(2)O (1), K(7)[Mo(VI)(11)V(V)(5)V(IV)(2)O(52)(SeO(3))]⋅31 H(2)O (2), (NH(4))(7)K(3)[Mo(VI)(11)V(V)(5)V(IV)(2)O(52)(SeO(3))(Mo(V)(6)V(V)-O(22))]⋅40 H(2)O…
Put a spin on it: a {Mn(13)} coordination cluster has been used as a secondary building unit for the preparation of an open-framework structure for which the magnetic properties can be modified by solution adsorption of tetracyanoquinodimethane radical anions (TCNQ·(-)). The applied supramolecular approach takes advan…
We report on photovoltaic cells based on ternary PbS(0.9)Se(0.1) quantum dots utilizing a heterojunction type device configuration. The best device shows an AM 1.5 power conversion efficiency of 4.25%. Furthermore, this ternary PbS(x)Se(1-x) quantum dot heterojunction device has a peak external quantum efficiency abov…
Understanding the thermodynamics of metal hydrides is crucial in order to employ them for reversible hydrogen storage. The use of a supporting nanoporous matrix for embedding the hydride can improve the kinetics of metal hydride reactions and even change the overall reaction path. In this study, density functional the…
The internal interfaces of polyelectrolyte multilayers are investigated with neutron reflectivity. The films are made from poly(diallyldimethylammonium) (PDADMA), poly(styrenesulfonate) (PSS), and deuterated PSS-d. Each film consists of a protonated and a deuterated block. The internal roughness is smallest next to th…