An Fe11 complex showing single-molecule magnet behavior: Theoretical study using density functional methods and Monte Carlo simulations |
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| Institution: | 1. Departament de Química Inorgànica and Centre de Recerca en Química Teórica, Universitat de Barcelona, Diagonal 647, Barcelona 08028, Spain;2. Institució Catalana de Recerca i Estudis Avançats (ICREA);1. Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes, National Circular Economy Engineering Laboratory, National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing 100083, China;2. School of Economics and Management, China University of Geosciences, Beijing 100083, China |
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| Abstract: | Theoretical methods based on density functional theory have been employed to study the exchange interactions in a Fe11 complex. This molecule shows 10 different exchange coupling constants. The theoretical J values obtained agree well with the information available for similar complexes, being the single μ3-O bridging ligands those that present the strongest antiferromagnetic coupling. Monte Carlo simulations performed with the calculated J values reproduce fairly well the experimental data and the S value of 11/2 corresponding to the ground state. |
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