Simulation of crystal and electronic structures of octahedral molybdenum cluster complex compound Cs2[Mo6Cl14] using various DFT functionals
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چکیده
*Department of Metallurgy and Ceramics Science, Tokyo Institute of Technology, 2–12–1 Ookayama, Meguro, Tokyo 152–8551, Japan **National Institute for Materials Science, 1–1 Namiki, Tsukuba, Ibaraki 305–0044, Japan ***NIMS-Saint-Gobain Center of Excellence for Advanced Materials, National Institute for Materials Science, 1–1 Namiki, Tsukuba, Ibaraki 305–0044, Japan ****Institut des Sciences Chimiques de Rennes, Unités Mixtes de Recherché 6226, University of Rennes 1, General Leclerc, Rennes 35042, France *****Laboratory for Innovative Key Materials and Structures, Unité Mixte Internationale 3629, National Institute for Materials Science, 1–1 Namiki, Tsukuba, Ibaraki 305–0044, Japan ******Materials Research Center for Element Strategy, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226–8503, Japan
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تاریخ انتشار 2017