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Author Ohshimo, Keijiro ♦ Norimasa, Naoya ♦ Moriyama, Ryoichi ♦ Misaizu, Fuminori
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ANIONS ♦ CATIONS ♦ COLLISIONS ♦ CROSS SECTIONS ♦ DENSITY FUNCTIONAL METHOD ♦ DISSOCIATION ♦ ION MOBILITY ♦ MASS SPECTROSCOPY ♦ OXIDATION ♦ THREE-DIMENSIONAL LATTICES ♦ TITANIUM OXIDES
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 Ti{sub n}O{sub 2n−1}{sup +} cations and Ti{sub n}O{sub 2n}{sup −} anions were predominantly observed at high injection energies, in addition to Ti{sub n}O{sub 2n}{sup +} for cations and Ti{sub n}O{sub 2n+1}{sup −} for anions. Collision cross sections of Ti{sub n}O{sub 2n}{sup +} and Ti{sub n}O{sub 2n+1}{sup −} 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 Ti{sub n}O{sub 2n}{sup +} and Ti{sub n}O{sub 2n+1}{sup −} by collisions were also explained by analysis of spin density distributions.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-05-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 19


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