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# VIBRATIONAL STRUCTURE OF LIGATED NIOBIUM CLUSTERS: PULSED FIELD IONIZATION ZERO KINETIC ENERGY PHOTOELECTRON SPECTROSCOPY AND DENSITY FUNCTIONAL THEORY CALCULATIONS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/29475

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 Title: VIBRATIONAL STRUCTURE OF LIGATED NIOBIUM CLUSTERS: PULSED FIELD IONIZATION ZERO KINETIC ENERGY PHOTOELECTRON SPECTROSCOPY AND DENSITY FUNCTIONAL THEORY CALCULATIONS Creators: Yang, Dong-Sheng; Hackett, P. A.; Rayner, David R.; Martinez; Salahub, Dennis R.; Roy, Pierre-Nicholas; Carrington, T., Jr. Issue Date: 1995 Abstract: Pulsed field ionization-zero kinetic energy photoelectron spectroscopy (PFI-ZEKE) is employed to probe vibrational structure of niobium cluster oxide $(Nb_{3}O/Nb_{3}O^{+})$, carbide $(Nb_{3}C_{2}/Nb_{3}{C_{2}}^{+})$, and nitride$(Nb_{3}N_{2}/Nb_{3}{N_{2}}^{+})$ in gas phase. For the niobium cluster oxide, vibrationally resolved PFI-ZEKE spectrum of the ion ground state is presented with a resolution of ${\sim} 3 cm^{-1}$. Density functional theory calculations are performed to obtain full geometry optimization and harmonic vibrational frequencies of the neutral and the ion. Spectral analyses with the aid of the theoretical calculations show three normal modes of $Nb_{3}O/Nb_{3}O^{+}$ observed in our PFI-ZEKE experiments. They are the symmetric bending of $Nb-Nb-Nb(\nu_{3})$, asymmetric strectching of $Nb-Nb(\nu_{5})$, and twisting of $Nb3O(\nu_{6})$ in the most stable planar structure. For the niobium cluster carbide and nitride, vibrationally resolved spectra have also been obtained. Spectral analyses are in progress. URI: http://hdl.handle.net/1811/29475 Other Identifiers: 1995-FF-06