Acquiring a record barrier height for magnetization reversal in lanthanide encapsulated fullerene molecules using DFT
Mukesh Kumar Singh1, Gopalan Rajaraman1
1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra 400076, India. rajaraman@chem.iitb.ac.in.
Chemical Communications (Cambridge, England)
|November 18, 2016
Abstract:
Ab initio calculations performed on a series of lanthanide encapsulated fullerenes reveal {DyOSc}@C82 to be one of the best host-guest pairs to offer a barrier height exceeding 1400 cm-1. The high-symmetry environment preserved inside the cage quenches the QTM effects up to third-excited states leading to very larger barrier heights and this opens up a new possibility of obtaining attractive SMMs based on lanthanide based endohedral metallo-fullerenes (EMFs).
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