Electronic structure and elastic moduli of the simple cubic fullerite C24—A new allotropic carbon modification

The energy band structure, equation of state, density of states, and elastic moduli of a new allotropic carbon modification, namely, fullerite C₂₄ with a simple cubic lattice (known previously as cubic graphite), are calculated by the full-potential linearized augmented-plane-wave (FLAPW) method with geometry optimization for the first time. The dependence of the total energy on the lattice constant exhibits a minimum for a ₀ = 0.60546 nm. In this case, the lengths of the C-C bonds between fullerene molecules, the lengths of the 6,6-bonds shared by hexagons, and the lengths of the 4,6-bonds shared by a square and a hexagon are equal to 0.1614, 0.1503, and 0.1637 nm, respectively. An analysis of the energy band structure and the density of states demonstrates that the simple cubic fullerite C₂₄ is a direct-band-gap insulator or a semiconductor with a band gap of 1.6 eV. The calculated bulk modulus B ₀ = 196 GPa and the elastic moduli C ₁₁ = 338 GPa, C ₁₂ = 139 GPa, and C ₄₄ = 30 GPa indicate that the fullerite under investigation is a mechanically stable material. The inference is made that the simple cubic fullerite C₂₄ is a new diamond-like molecular zeolite with a unique combination of properties, such as the porosity and nonpolarizability, on the one hand, and the mechanical strength, chemical inertness, and high thermal conductivity, on the other hand. The simple cubic fullerite C₂₄ can be considered a promising low-dielectric-constant (low-k) material (?₀ < 5.7) for use in fabricating interconnections and substrates intended for integrated circuits and nanoelectronics.     

Metallic films forming on the surface of alkali-halide crystals during thermal diffusion of intracrystalline immpurities

It was detected for the first time that films consisting of a transition-metal-based structure form (via thermal diffusion of intracrystalline impurities) on the surface of alkali-halide (LiF, NaF) crystals activated by transition metals Co, Ni, or Mn. The thickness, density, and composition of the films are shown to be different, depending on the heat treatment conditions. The crystals were annealed at temperatures varying from 473 to 1073 K in vacuum and air. The surface structures forming upon annealing in vacuum exhibit magnetic properties. The films were studied by optical, x-ray fluorescence, and electron spectroscopy to reveal the mechanisms of transition-metal film formation during thermal annealing.     

Polymeric derivatives of dipterocarpol, a dammarane triterpenoid

Polymeric derivatives of dammarane triterpenoids with both labile and strong (covalent) polymer-triterpenoid bonds were prepared from N-vinylpyrrolidone copolymers.     

Optical properties of Fe-doped silica films on Si

Optical properties of Fe-doped silica films on Si were investigated by ellipsometric technique in the region 1-5 eV. Samples were produced by sol-gel method. Precursors were prepared by mixing tetraethoxysilane (TEOS) solution in ethanol and water with aqueous solution of Fe-chloride or Fe-acetate. The coating solution was deposited on Si substrates by spin on technique. The size of Fe-containing nanometric-sized particles depended on technology and varied from 20 to 100 nm. Optical response of complex hybrid samples SiO₂:Fe/Si was interpreted in a multi-layer model. In the inverse problem, the Maxwell equations were solved by transfer matrix technique. Dielectric function of Fe-doped silica layers was calculated in the model of effective media. Analysis of optical data has shown that various Fe-oxides formed. Experimental data for films obtained from precursors with Fe-acetate and annealed in hydrogen were well described by the model calculations taking into account a small contribution 1-5% of metal Fe imbedded in silica. The Fe/Fe-O contribution to optical response increased for samples grown from FeCl₃-precursor. Ellipsometric data for Fe-doped silica films on Si were interpreted taking into account the structural AFM studies as well as the results of magnetic measurements.     

Validation of fuzzy logic method for automated mass spectral classification for mineral imaging

Imaging mass spectrometry requires the acquisition and interpretation of hundreds to thousands of individual spectra in order to map the mineral phases within heterogeneous geomatrices. A fuzzy logic inference engine (FLIE) was developed to automate data interpretation. To evaluate the strengths and limitations of FLIE, the chemical images obtained using FLIE were compared with those developed using two chemometric methods: principle component analysis (PCA) and cluster analysis (K-Means). Two heterogeneous geomatrices, a low-grade chalcopyrite ore and basalt, were imaged using a laser-desorption Fourier transform mass spectrometer. Similar mineral distribution patterns in the chalcopyrite ore sample were obtained by the three data analysis methods with most of the differences occurring at the interfaces between mineral phases. PCA missed one minor mineral phase in the chalcopyrite ore sample and did not clearly differentiate among the mineral classes of the basalt. K-Means cluster analysis differentiated among the various mineral phases in both samples, but improperly grouped some spectra in the chalcopyrite sample that only contained unanticipated high mass peaks. Unlike the chemometric methods, FLIE was able to classify spectra as unknowns for those spectra that fell below the confidence level threshold. A nearest neighbor approach, included in FLIE, was used to classify the unknowns to form a visually complete image; however, the unknowns identified by FLIE can be informative because they highlight potential problems or overlooked results. In conclusion, this study validated the fuzzy logic-based approach used in our laboratory and reveald some limitations in the three techniques that were evaluated.     

Effect of oxygen exposure on the magnetic properties of ultrathin Co/Ge(1 1 1) films

Influences of oxygen exposure on the magnetic properties of Co/Ge(1 1 1) ultrathin films have been investigated by surface magneto-optic Kerr effect technique. As the oxygen exposure increases on Co/Ge(1 1 1) films, their magnetic properties could be modified. As an example for 15 ML Co/Ge(1 1 1) films, the coercivity increases from 730 to 920 Oe and the remanence Kerr intensity is reduced for 500 Langmuir (L) of oxygen exposure. Corresponding compositions analyzed by Auger electron spectroscopy measurement shows that the amount of oxygen on the surface layers increases with increasing the oxygen exposure time. Oxygen distributes on the topmost layers of the film. The adsorbed oxygen influences the electronic density of states of Co and results in the changes of the magnetic properties. Besides, the appearance of O/Co/Ge interface could modify the stress anisotropy, and as a result the coercivity of ultrathin Co/Ge(1 1 1) film is enhanced.     

Extraordinary optical transmission through metal-coated colloidal monolayers

Extraordinary optical transmission through metal-coated close-packed monolayers has been observed. The monolayers consist of silica (a-SiO₂) or polystyrene microspheres that form two-dimensional close-packed lattices by self-assembly. Metal layers of Ag, Au and Ni with different thicknesses (larger than the skin depth) were evaporated onto such lattices by means of standard techniques. The optical transmission spectra investigated between 300 and 2500 nm show pronounced peaks that scale with the diameter and the optical properties of the composite slabs. The enhanced transmission observed is most likely mediated via plasmons. PACS 78.66.-w; 81.16.Dn; 82.70.Dd