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Virginia Commonwealth University
MOLECULAR-DYNAMICS METHODS; AUGMENTED-WAVE METHOD; ENDOHEDRAL STANNASPHERENES; CAGE CLUSTERS; AB-INITIO; ENERGY; C-60; SI
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Unique Magnetic Coupling Between Mn Doped Stannaspherenes Mn @Sn12, Anil K. Kandalam, Gang Chen, Puru Jena
Unique Magnetic Coupling Between Mn Doped Stannaspherenes Mn @Sn12, Anil K. Kandalam, Gang Chen, Puru Jena
Physics Publications
We report the density functional theory based study of the interaction between two Mn doped stannaspherenes (Mn@Sn12). The calculated results show that Mn@Sn12cluster is not only highly stable and carry a high magnetic moment, but these clusters retain their structural identity and form a stable dimer cluster. Most importantly, the magnetic coupling between the Mn@Sn12clusters depends on the relative orientation of the cages. In addition, ab initiomolecular dynamics calculations show that the dimer cluster is stable at room temperature. These results are expected to trigger further investigations on highly stable bimetallic magnetic cage complexes.