Materials Literature
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The surface-enhanced resonance Raman scattering (SERRS) activity of a statistically significant number of silver nanoparticles has been studied using a correlated SERRS mapping and transmission electron microscopy (TEM) method. TEM allowed the nature of each entity to be directly identified, and the SERRS activity was…
We report density functional theory calculations on six-coordinate ferric-NO ({FeNO}6) porphyrinates that contain either imidazole or imidazolate as the trans axial ligand. Our results show that the sensitivities of the Fe-NO and N-O stretching frequencies to cis and trans influences are directly correlated. In other…
Different potassium salts and zinc(II) and nickel(II) O,O'-dialkyldithiophosphate complexes were studied by solid-state 31P CP/MAS and static NMR and ab initio quantum mechanical calculations. Spectra were obtained at different spinning frequencies, and the intensities of the spinning sidebands were used to estimate t…
The nature of order−disorder transitions in cross-linked diblock copolymer melts was studied using small-angle X-ray scattering (SAXS) and birefringence measurements. Experiments were conducted on cross-linked polystyrene- block -polyisoprene copolymer samples wherein the polyisoprene block was selectively cross-linke…
The compositional and structural rearrangements at the catalyst surface during chemical reactions are issues of great importance for understanding and modeling the catalytic processes. Low-energy electron microscopy and photoelectron spectromicroscopy studies of the real-space structure and composition of a Au-modifie…
The structure of Y Fe 2 D 3.5 at 290 K has been refined in a monoclinic superstructure using synchrotron radiation and neutron diffraction experiments. The evolution of the 57 Fe Mössbauer spectra versus temperature for ZrFe 2 D x and Y Fe 2 D x deuterides with large deuterium content has been studied. For x = 3.5 bot…
Two novel dinuclear copper(II) complexes containing four spin carriers have been synthesized and characterized structurally and magnetically. These complexes are formulated as [Cu 2 (apox)(NIT-4Py) 2 ](ClO 4 ) 2 ·2H 2 O ( 1 ) and [Cu 2 (apox)(NIT-2Py) 2 ](ClO 4 ) 2 ( 2 ), where apox = N, N ‘-bis(3-aminopropyl) oxamido…
Fabrication of p -type ZnO has proven difficult and usually inconsistent despite numerous worldwide efforts. In this theoretical study we explored the problem of p -type ZnO formation using both DFT and thermochemistry calculations. Our DFT models predicted that Zn 3 P 2 is a good dopant because it can lead to a shall…
The constant-volume melting entropy of natural rubber ( cis -1,4-polyisoprene = c-PIP) is small compared with other linear polymers. With the aim of understanding this behavior a reliable structural model for the crystalline state of c-PIP is needed. To this end the recent study by Takahashi and Kumano (T−K) has been…
Diarylethenes bearing electro-donating and electro-withdrawing substituents in the 5,5‘-positions of the thiophene unit were studied theoretically (DFT, B3LYP) to understand the effect of the substituents on the infrared spectrum in the two stable forms. The photochromic molecule with the electro-donating substituent…
In this work, we detail the synthesis and photophysical properties of a series of soluble polybipyridine ligands comprising one to five bipyridine units sandwiched between rigid carbon-carbon triple bonds substituted by 3,4-dibutylthiophene repeating units. The dual Sonogashira coupling reaction of 5,5'-dibromo-2,2'-b…
Collision cascades in MgAl 2 O 4 are investigated using molecular dynamics simulations in order to determine the threshold displacement energies, E d , and the damage imparted to the lattice at energies of up to 5 keV. The value of E d is determined for MgAl 2 O 4 on each of the Mg, Al and O sublattices for different…
The first synthesis of all four stereoisomers of 1,3,5,7-tetrahydroxy-1,3,5,7-tetraisopropylcyclotetrasiloxane, [i-PrSiO(OH)]4 (all-trans-, cis-cis-trans-, cis-trans-cis-, and all-cis-1), is presented. The starting compounds, all-trans-, cis-cis-trans-, cis-trans-cis-, and all-cis-1,3,5,7-tetraaryl-1,3,5,7-tetraisopro…
Novel photosensitive chitosan was synthesized. The modified chitosan contains photoactive anthracene chromophore moieties. Because of the presence of anthracene chromophores, the polymer absorbs light in the UV-vis spectral region. Electronically excited polymeric chromophores could participate in energy and electron…
The preparation of nanotubes from human serum albumin (HSA) and mixtures of L-alpha-dimyristoylphosphatidic acid (DMPA)/HSA is described. The nanotubes were prepared via alternate adsorption of HSA of different/opposite charges (by variation of the pH) or by sequential adsorption of DMPA and HSA, respectively, onto th…
Two-dimensionally ordered honeycomb structures have been prepared on dodecanethiol-capped gold nanoparticle films by blowing moist air across the surface of the nanoparticle solution. The pore morphology can be altered from circle to ellipse with tunable aspect ratios by carefully controlling the direction and velocit…
When strontium titanate (SrTiO 3 ) single crystal is irradiated at room temperature with a 325 nm laser light in an evacuated specimen chamber, the luminescence intensity increases, creating a broad visible luminescence centred at about 2.4 eV. Then, introducing oxygen gas into the specimen chamber, the photoluminesce…
In situ formation of the micro- and mesoporous structures of SBA-15 materials was investigated. It was found that the structure is significantly different from that for cylindrical or hexagonal pores, which suggests that the SBA-15 is more complex than an array of hexagonally ordered channels. Nitrogen adsorption isot…
We report the parameter-free, density functional theory calculations of interatomic exchange interactions and Curie temperatures of half-metallic ferrimagnetic full Heusler alloys Mn 2 V Z (Z = Al, Ge). To calculate the interatomic exchange interactions we employ the frozen-magnon approach. The Curie temperatures are…
The integration of metallic nanostructures with semiconductors is important for a variety of technological applications. Through an efficient galvanic displacement reaction on germanium, complex silver nanostructures form spontaneously in aqueous conditions at room temperature. The structures, termed nano-inukshuks, a…