Density functional study of tetrahedral manganese clusters |
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| Institution: | 1. Department of Chemistry, Mar Athanasius College, Kothamangalam, Kerala, India;2. Department of Applied Chemistry, CUSAT, Kochi, Kerala, India;1. Department of Physics, D.G. Vaishnav College, Chennai 106, India;2. Bharathidasan Government College for Women, Puducherry 3, India;3. Department of Physics, Vel Tech Dr. RR Dr. SR Technical University, Chennai 62, India;4. St. Peter’s University, Avadi, Chennai 54, India;5. Department of Chemistry, Government Arts College, Chidambaram 608002, India;6. Department of Physics, Presidency College, Chennai 5, India;1. Institute of Chemistry and Chemical Technology SB RAS, Federal Research Center “Krasnoyarsk Science Center SB RAS”, Akademgorodok, 50-24, Krasnoyarsk 660036, Russia;2. Siberian Federal University, Svobodny Prospect, 79, Krasnoyarsk 660041, Russia;3. Federal Research Center “Krasnoyarsk Science Center SB RAS”, Akademgorodok, 50, Krasnoyarsk 660036, Russia;4. Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, Acad. Lavrentiev Ave., 3, Novosibirsk 630090, Russia;1. College of Chemical Engineering, State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009, PR China;2. Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210093, PR China |
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| Abstract: | We have applied the ab initio density functional theory (DFT) based on generalized spin orbital (GSO) for tetrahedral manganese clusters with a noncollinear spin structure. It was found that three-dimensional (3D) spin states become clearly ground-states by all of GSO-localized spin density approximation, GSO-generalized gradient approximation, and GSO-hybrid methods for tetrahedral Mn(II)4O4. These results are consistent with the experimental results. |
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