115 research outputs found
Molecular structures and vibrations of neutral and anionic CuOx (x = 1-3,6) clusters
We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO
clusters obtained by an all-electron linear combination of atomic orbitals
scheme within the density-functional theory with generalized gradient
approximation to describe the exchange-correlation effects. The vibrational
stability of all clusters is examined on the basis of the vibrational
frequencies. A structure with Cs symmetry is found to be the lowest-energy
structure for CuO2, while a -shaped structure with C2v symmetry is the most
stable structure for CuO3. For the larger CuO6 and CuO clusters, several
competitive structures exist with structures containing ozonide units being
higher in energy than those with O2 units. The infrared and Raman spectra are
calculated for the stable optimal geometries. ~Comment: Uses Revtex4, (Better quality figures can be obtained from authors
Semiconducting Metal Oxide Based Sensors for Selective Gas Pollutant Detection
A review of some papers published in the last fifty years that focus on the semiconducting metal oxide (SMO) based sensors for the selective and sensitive detection of various environmental pollutants is presented
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Basic Research Needs for Countering Terrorism
To identify connections between technology needs for countering terrorism and underlying science issues and to recommend investment strategies to increase the impact of basic research on efforts to counter terroris
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