Journal
CHEMICAL COMMUNICATIONS
Volume 52, Issue 97, Pages 14047-14050Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cc08232g
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Funding
- DST [EMR/2014/00024]
- INSA
- UGC
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Ab initio calculations performed on a series of lanthanide encapsulated fullerenes reveal {DyOSc}@C-82 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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