Stable compositions and geometrical structures of titanium oxide cluster cations and anions studied by ion mobility mass spectrometry

Keijiro Ohshimo, Naoya Norimasa, Ryoichi Moriyama, Fuminori Misaizu

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

Geometrical structures of titanium oxide cluster cations and anions have been investigated by ion mobility mass spectrometry and quantum chemical calculations based on density functional theory. Stable cluster compositions with respect to collision induced dissociation were also determined by changing ion injection energy to an ion drift cell for mobility measurements. The TinO2n-1 + cations and TinO2n - anions were predominantly observed at high injection energies, in addition to TinO2n + for cations and TinO2n+1 - for anions. Collision cross sections of TinO2n + and TinO2n+1 - for n = 1-7, determined by ion mobility mass spectrometry, were compared with those obtained theoretically as orientation-averaged cross sections for the optimized structures by quantum chemical calculations. All of the geometrical structures thus assigned have three-dimensional structures, which are in marked contrast with other oxides of late transition metals. One-oxygen atom dissociation processes from TinO2n + and TinO2n+1 - by collisions were also explained by analysis of spin density distributions.

Original languageEnglish
Article number194305
JournalJournal of Chemical Physics
Volume144
Issue number19
DOIs
Publication statusPublished - 2016 May 21

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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