Theoretical study of the exchange coupling interactions in a polyoxometalate Fe9W12 complex |
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| Affiliation: | 1. Departament de Quı´mica Inorgànica and Centre de Recerca en Quı´mica Teòrica Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain;2. Institució Catalana de Recerca i Estudis Avançats (ICREA), Spain;3. Laboratoire CIM2, CNRS Unit 7071, Case 42, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris, France |
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| Abstract: | Theoretical methods based on density functional theory have been employed to analyze the exchange interactions in a Fe9W12 polyoxometalate complex. The calculated values of the seven exchange coupling constants required by the molecular structure agree well with those reported previously for other FeIII polynuclear complexes and give an S = 15/2 single determinant ground state, with a first excited state that has S = 5/2. |
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