In a previous report, the approximate crystalline structure and electronic structure of a novel, hypothetical hexagonal carbon allotrope has been disclosed. Employing the approximate extended Hückel method, this C structure was determined to be a semiconducting structure. In contrast, a state-of-the-art density functional theory (DFT) optimization reveals the hexagonal structure to be metallic in band profile. It is built upon a bicyclo[2.2.2]-2,5,7-octatriene (barrelene) generating fragment molecule and is a Catalan network, with the Wells point symbol (6(6))2(6(3))3 and the corresponding Schläfli symbol (6, 3.4). As the network is entirely composed of hexagons and, in addition, possesses hexagonal symmetry, lying in space group P6/mmm (space group #191), it has been given the name hexagonite. The present report describes a density functional theory (DFT) optimization of the lattice parameters of the parent hexagonite structure, with the result giving the optimized lattice parameters of a = 0.477 nm and c = 0.412 nm. A calculation is then reported of a simple diffraction pattern of hexagonite from these optimized lattice parameters, with Bragg spacings enumerated for the lattice out to fourth order. Results of a synchrotron diffraction study of carbon nanotubes which underwent cold compression in a diamond anvil cell (DAC) to 100 GPa, in which the carbon nanotubes have evidently collapsed into a hitherto unknown hexagonal C polymorph, are then compared to the calculated diffraction pattern for the DFT optimized hexagonite structure. It is seen that a close fit is obtained to the experimental data, with a standard deviation over the 5 matched reflections being given by σx = 0.003107 nm/reflection.
Objective: To evaluate the occurrence of intestinal colonization in newborns by multidrug-resistant enterobacteria strains (MDRES) during hospital stay after birth. We used selective media in an attempt to determine the relationship between isolation of these strains and some of the presumed colonization risk factors. Method: A sequencial inclusion study of 30 newborns was carried out in the neonatal unit of the HUPE, State University Hospital, a general 600-bed tertiary care hospital. We obtained clinical and epidemiological information from medical records and collected a fecal sample from each newborn, which was plated in gentamicin (8mg/ml) medium and potassium tellurite (25mg/ml) medium. The isolated strains were biochemically identified and also submitted to tests of antimicrobial susceptibility. Nine MDRES were submitted to an assay for plasmid conjugational transfer. Results: We isolated 56 distinct MDRES from 14 among 30 newborns (46.7%). Klebsiella pneumoniae was the most common bacterial species (38/56 (68%)). We found statistical association between individual MDRES isolation and presence of 3 or 4 of the following colonization risk factors considered: antimicrobial use, low weight (<2.500g), more than 6 days of hospitalization and artificial milk feeding (p< 0.02). We could detect plasmid resistance transfer by bacterial conjugation for 8 among 9 MDRES. Conclusion: The seletive cultura media were useful to detect the high frequence of newborns colonized by MDRES in association with well established infection risk factors. We emphasize the importance of reinforcing control rules aiming at preventing intestinal colonization viewed as a risk of nosocomial infection.
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