Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO

Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for physisorption of vibrationless CO on NaCl(100), evidenced by various C-down adsorption patterns within a small energy range. Agreement with available experimental results is satisfactory, although quantitative differences exist. These PESs are used to explore isomerization pathways between the C-down and higher energy O-down configurations, which reveal a significant isomerization barrier. As CO vibration is excited, however, the energy order of the two isomer changes, which helps to explain the experimental observed flipping of vibrationally excited CO adsorbates

Synthesis and characterization of core-shell structure silica-coated Fe29.5Ni70.5 nanoparticles

In view of potential applications of magnetic particles in biomedicine and electromagnetic devices, we made use of the classical Stober method base-catalysed hydrolysis and condensation of tetraethoxysilane (TEOS) to encapsulate FeNi nanoparticles within a silica shell. An original stirring system under high power ultrasounds made possible to disperse the otherwise agglomerated particles. Sonication guaranteed particles to remain dispersed during the Stober synthesis and also improved the efficiency of the method. The coated particles are characterized by electron microscopy (TEM) and spectroscopy (EDX) showing a core-shell structure with a uniform layer of silica. Silica-coating does not affect the core magnetic properties. Indeed, all samples are ferromagnetic at 77 K and room temperature and the Curie point remains unchanged. Only the coercive force shows an unexpected non-monotonous dependence on silica layer thickness.Comment: Regular paper submited to international peer-reveiwed journa

Statistical methods for characterizing diversity of microbial communities by analysis of terminal restriction fragment length polymorphisms of 16S rRNA genes

The analysis of terminal restriction fragment length polymorphisms (T-RFLP) of 16S rRNA genes has proven to be a facile means to compare microbial communities and presumptively identify abundant members. The method provides data that can be used to compare different communities based on similarity or distance measures. Once communities have been clustered into groups, clone libraries can be prepared from sample(s) that are representative of each group in order to determine the phylogeny of the numerically abundant populations in a community. In this paper methods are introduced for the statistical analysis of T-RFLP data that include objective methods for (i) determining a baseline so that 'true' peaks in electropherograms can be identified; (ii) a means to compare electropherograms and bin fragments of similar size; (iii) clustering algorithms that can be used to identify communities that are similar to one another; and (iv) a means to select samples that are representative of a cluster that can be used to construct 16S rRNA gene clone libraries. The methods for data analysis were tested using simulated data with assumptions and parameters that corresponded to actual data. The simulation results demonstrated the usefulness of these methods in their ability to recover the true microbial community structure generated under the assumptions made. Software for implementing these methods is available at http://www.ibest.uidaho.edu/tools/trflp_stats/index.php.Zaid Abdo, Ursel M.E. Schüette, Stephen J. Bent, Christopher J. Williams, Larry J. Forney and Paul Joyc