Electronic State of Hydroxyl-terminated Dimeric Titanium Structure

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  • OHKO Yoshihisa
    Environmental Management Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), 16-1, Onogawa, Tsukuba, Ibaraki 305-8569, Japan
  • NAGASHIMA Umpei
    Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa, Yokohama 236-0027, Japan

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Other Title
  • 水酸基末端チタン二量体構造の電子状態

Abstract

<p>A dimeric titanium planar structure conventionally explains surface reactions of TiO2 photocatalysis. Although it has been assumed to be planar, we found that the hydroxyl-terminated cluster model (Ti2O6H4) essentially has a non-planar structure calculated with B3LYP/6-311G. The hydrogen atom positions shift the HOMO and LUMO energy levels, relating to photocatalytic oxidation and reduction abilities. The results indicate that settling a new larger model to fit many phenomena quantitatively is highly required since the planar structure potentially involves a severe electronic problem.</p>

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