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Full-Text Articles in Physical Sciences and Mathematics
Mox/Cnts Hetero-Structures For Gas Sensing Applications: Role Of Cnts Defects, G. Neri, S. G. Leonardi, N. Donato, C. Marichy, Jean-Philippe Tessonnier, M.-G. Willinger, Kyeong-Hwan Lee, N. Pinna
Mox/Cnts Hetero-Structures For Gas Sensing Applications: Role Of Cnts Defects, G. Neri, S. G. Leonardi, N. Donato, C. Marichy, Jean-Philippe Tessonnier, M.-G. Willinger, Kyeong-Hwan Lee, N. Pinna
Jean-Philippe Tessonnier
The preparation, characterization and sensing properties of CNT composites with a thin metal oxide (MOx) surface layer is presented. Atomic layer deposition (ALD) was applied for the coating of the inner and outer CNTs walls with thin films of ZnO and SnO2 of precisely controlled thicknesses. Differently treated CNTs with different degree of surface functionalization were used as support for the oxide films. The sensing properties of the obtained composite materials towards NO2 were investigated and related to the morphological and microstructural characteristics of both the coating and support. SnO2-based composites on CNTs treated at 700 °C show enhanced performance …
Labeling And Monitoring The Distribution Of Anchoring Sites On Functionalized Cnts By Atomic Layer Deposition, Catherine Marichy, Jean-Philippe Tessonnier, Marta C. Ferro, Kyeong-Hwan Lee, Robert Schlogl, Nicola Pinna, Marc-Georg Willinger
Labeling And Monitoring The Distribution Of Anchoring Sites On Functionalized Cnts By Atomic Layer Deposition, Catherine Marichy, Jean-Philippe Tessonnier, Marta C. Ferro, Kyeong-Hwan Lee, Robert Schlogl, Nicola Pinna, Marc-Georg Willinger
Jean-Philippe Tessonnier
The chemical inertness of graphite and, in the case of tubes, of rolled up few layer graphene sheets, requires some degree of "defect engineering" for the fabrication of carbon based heterostructured materials. It is shown that atomic layer deposition provides a means to specifically label anchoring sites and can be used to characterize the surface functionality of differently treated carbon nanotubes. Direct observation of deposited titania by analytical transmission electron microscopy reveals the location and density of anchoring sites as well as structure related concentrations of functional groups on the surface of the tubes. Controlled functionalization of the tubes therefore …
Nature Of The Si-N Bond In Silatranes, Mark S. Gordon, Marshall T. Carroll, Jan H. Jensen, Larry P. Davis, Larry W. Burggraf, R. Martin Guidry
Nature Of The Si-N Bond In Silatranes, Mark S. Gordon, Marshall T. Carroll, Jan H. Jensen, Larry P. Davis, Larry W. Burggraf, R. Martin Guidry
Mark S. Gordon
Both ab initio and semiempirical calculations are used to investigate the structure and bonding in substituted silatranes. In agreement with gas-phase experiments, which fmd Si-N distances that are 0.25-0.35 A longer than those in the crystal phase, the Si-N distance (for example, in methylsilatrane) is predicted to be much larger than that observed in the crystal. Nonetheless, a bond critical point is found between Si and N, suggesting the existence of an Si-N bond in these compounds. It is found that the energy cost for constraining the Si-N distance in hydroxysilatrane to a value similar to that observed in the …
A New Twist On Pseudorotation, Theresa L. Windus, Mark S. Gordon, Larry W. Burggraf, Larry P. Davis
A New Twist On Pseudorotation, Theresa L. Windus, Mark S. Gordon, Larry W. Burggraf, Larry P. Davis
Mark S. Gordon
For pentacoordinated structures in a trigonal bipyramidal ar· rangement, Berry1 proposed a "pseudorotation" mechanism whereby two such isomers can interconvert through a tetragonal transition state (TS). This Berry pseudorotation mechanism was demonstrated explicitly for SiH5- by following the MP22/6· 31G(d)3 minimum energy path4 (MEP).
Gas-Phase And Computational Studies Of Pentacoordinate Silicon, Robert Damrauer, Larry W. Burggraf, Larry P. Davis, Mark S. Gordon
Gas-Phase And Computational Studies Of Pentacoordinate Silicon, Robert Damrauer, Larry W. Burggraf, Larry P. Davis, Mark S. Gordon
Mark S. Gordon
We have demonstrated that a wide variety of pentacoordinate silicon anions (siliconates) should be stable and can be prepared by combining the predictive powers of MNDO and ab initio computational methods and the flowing afterglow (FA) experimental technique. MNDO has been used to compute the anion affinities of 91 siliconates; all but five of these are predicted to be stable with respect to the loss of an anion. Twenty-four siliconates, most of them previously unreported, have been prepared and studied in the FA. The MNDO predictions were, in general, consistent with the experimental results and with trends previously reported by …
Thermal Decomposition Of Silane, Mark S. Gordon, David R. Gano, J. Stephen Binkley, Michael J. Frisch
Thermal Decomposition Of Silane, Mark S. Gordon, David R. Gano, J. Stephen Binkley, Michael J. Frisch
Mark S. Gordon
The essential features of the potential energy surface for the thermal decomposition of silane have been calculated with extended basis sets, augmented by correlation corrections. It is predicted that the transition state for the molecular elimination lies 56.9 kcaljmol above silane. For the reverse reaction, the transition state is less than 2 kcal/mol above the separated fragments, silylene and molecular hydrogen, but 4.8 kcal/mol above a long-range potential well. In the latter, the silylene-H2 separation is 1.78 A, and the bond in H2 has stretched by more than 0.05 A. This indicates a significant electronic interaction between the fragments even …