Abstract
Geometry and electronic structure of magnetite minimal cluster (Fe3O4)1 have been simulated by density functional theory and semiempirical PM6 method. Data on the cluster geometry obtained by different methods have been consistent; however, the ground state electronic structures as determined by different methods have not been identical. The existence of two states of similar stability, low-spin and high-spin ones, has been predicted. The correlation of the simulated geometry, vibration spectra, and magnetic properties of the cluster with experimentally determined properties of magnetite, nanomagnetite, and magnetite thin films has been discussed.
Published Version
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