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DFT calculation of molecular structures of Al2Fe3 and Al2Cu3 heterobinuclear clusters |
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| Authors: | Mikhailov O V Chachkov D V |
| Institution: | 1.Kazan National Research Technological University, K. Marx Street 68, Kazan, Russia, 420015 ;2.Joint Supercomputer Center, Branch of Federal Scientific Center “Research Institute for System Studies of the RAS”, Kazan Branch, Russian Academy of Sciences, Kazan, Russia, 420008 ;3.Kazan (Volga) Federal University, Kremlin Street 18, Kazan, Russia, 420008 ; |
| Abstract: | Structural Chemistry - By using DFT method in the OPBE/TZVP level, key parameters of molecular structures of five-atomic heteronuclear clusters having Al2M3 composition where M?=?Fe or... |
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