Ionization Thresholds of Small Carbon Clusters: Tunable VUVExperiments and Theory

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Small carbon clusters (Cn, n = 2-15) are produced in amolecular beam by pulsed laser vaporization and studied with vacuumultraviolet (VUV) photoionization mass spectrometry. The required VUVradiation in the 8-12 eV range is provided by the Advanced Light Source(ALS) at the Lawrence Berkeley National Laboratory. Mass spectra atvarious ionization energies reveal the qualitative relative abundances ofthe neutral carbon clusters produced. By far the most abundant species isC3. Using the tunability of the ALS, ionization threshold spectra arerecorded for the clusters up to 15 atoms in size. The ionizationthresholds are compared to those measured previously with charge-transferbracketing methods. To interpret the ... continued below

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Belau, Leonid; Wheeler, Steven E.; Ticknor, Brian W.; Ahmed,Musahid; Leone, Stephen R.; Allen, Wesley D. et al. July 31, 2007.

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Small carbon clusters (Cn, n = 2-15) are produced in amolecular beam by pulsed laser vaporization and studied with vacuumultraviolet (VUV) photoionization mass spectrometry. The required VUVradiation in the 8-12 eV range is provided by the Advanced Light Source(ALS) at the Lawrence Berkeley National Laboratory. Mass spectra atvarious ionization energies reveal the qualitative relative abundances ofthe neutral carbon clusters produced. By far the most abundant species isC3. Using the tunability of the ALS, ionization threshold spectra arerecorded for the clusters up to 15 atoms in size. The ionizationthresholds are compared to those measured previously with charge-transferbracketing methods. To interpret the ionization thresholds for differentcluster sizes, new ab initio calculations are carried out on the clustersfor n = 4-10. Geometric structures are optimized at the CCSD(T) levelwith cc-pVTZ (or cc-pVDZ) basis sets, and focal point extrapolations areapplied to both neutral and cation species to determine adiabatic andvertical ionization potentials. The comparison of computed and measuredionization potentials makes it possible to investigate the isomericstructures of the neutral clusters produced in this experiment. Themeasurements are inconclusive for the n = 4-6 species because ofunquenched excited electronic states. However, the data provide evidencefor the prominence of linear structures for the n = 7, 9, 11, 13 speciesand the presence of cyclic C10.

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  • Journal Name: Journal of the American Chemical Society; Journal Volume: 129; Journal Issue: 10229-33; Related Information: Journal Publication Date: 07/2007

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  • Report No.: LBNL--62670
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 932478
  • Archival Resource Key: ark:/67531/metadc899738

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  • July 31, 2007

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  • Sept. 27, 2016, 1:39 a.m.

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  • Oct. 31, 2016, 3:51 p.m.

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Belau, Leonid; Wheeler, Steven E.; Ticknor, Brian W.; Ahmed,Musahid; Leone, Stephen R.; Allen, Wesley D. et al. Ionization Thresholds of Small Carbon Clusters: Tunable VUVExperiments and Theory, article, July 31, 2007; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc899738/: accessed September 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.