Art

J-GLOBAL ID：201902223285026415   Reference number：19A0098687

Electronic Structure of Titania Nanosheets with Vacancies Based on First-Principles Calculations

第一原理計算に基づく空格子点を持つチタニアナノシートの電子構造の研究

Author (4)： Uchida Yuichi (Department of Physics, Graduate School of Science and Technology, Kumamoto University) ,  Hara Masahiro (Department of Physics, Graduate School of Science and Technology, Kumamoto University) ,  Funatsu Asami (Department of Physics, Graduate School of Science and Technology, Kumamoto University) ,  Shimojo Fuyuki (Department of Physics, Graduate School of Science and Technology, Kumamoto University)
Material： e-Journal of Surface Science and Nanotechnology (Web)  (表面科学とナノテクノロジー)
Volume： 16  Page： 1-4(J-STAGE)  Publication year： 2018 
JST Material Number： U0016A  ISSN： 1348-0391  Document type： Article
Article type： 原著論文  Country of issue： Japan (JPN)  Language： ENGLISH (EN)

Thesaurus term： *titanium oxide ,  nanosheet ,  *electronic structure ,  *vacancy ,  computational chemistry ,  reactivity ,  *photocatalyst ,  computer simulation ,  electronic state ,  state density ,  anatase ,  nonadiabatic process ,  charge isolation ,  carrier recombination ,  density functional method ,  ground state ,  depletion layer
Semi thesaurus term： TDDFT method ,  titania ,  band-gap energy ,  titanium dioxide ,  two-dimensional structure ,  space charge layer ,  *first principles calculation ,  electron-hole recombination ,  Molecular Dynamics Simulation

Author keywords (6)： Density functional calculations ,  Molecular dynamics ,  Titanium oxide ,  Titania nanosheets ,  Excited states ,  Vacancies

JST classification (2)： Photochemistry in general  (CB08010U) ,  Electronic structure of molecules  (BH05010Q)

Reference (12)：

• [1] M. R. Hoffmann, S. T. Martin, W. Choi, and D. W. Bahnemann, Chem. Rev. 95, 69 (1995). ( https://doi.org/10.1021/cr00033a004 )
• [2] N. Sakai, Y. Ebina, K. Takada, and T. Sasaki, J. Am. Chem. Soc. 126, 5851 (2004). ( https://doi.org/10.1021/ja0394582 )
• [3] N. Sakai, K. Kamanaka, and T. Sasaki, J. Phys. Chem. C 120, 23944 (2016). ( https://doi.org/10.1021/acs.jpcc.6b06842 )
• [4] T. Sasaki, F. Kooli, M. Iida, Y. Michiue, S. Takenouchi, Y. Yajima, F. Izumi, B. C. Chakoumakos, and M. Watanabe, Chem. Mater. 10, 4123 (1998). ( https://doi.org/10.1021/cm980535f )
• [5] M. Ohwada, K. Kimoto, T. Mizoguchi, Y. Ebina, and T. Sasaki, Sci. Rep. 3, 2801 (2013). ( https://doi.org/10.1038/srep02801 )

Terms in the title (4)： 第一原理計算 ,  空格子点 ,  電子構造 ,  研究