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Atomic Structure, Binding Energy, And Magnetic Properties Of Iron Atoms Supported On A Polyaromatic Hydrocarbon, L. Senapati, S. K. Nayak, B. K. Rao, P. Jena

Physics Publications

The atomic structure, energetics, and properties of gas-phase cluster complexes containing coronene (C24H12) molecule and up to two iron atoms are studied for the first time using density functional theory and generalized gradient approximation for exchange and correlation. The geometries of the neutral and cationic iron–coronene complexes are optimized without symmetry constraint and by examining the possibility that iron atoms could occupy various sites via individual π or bridging interactions. In both neutral and cationic complexes a single Fe atom is found to preferentially occupy the on-top site above the outer ring, while two Fe atoms dimerize and reside on …