Acquiring a record barrier height for magnetization reversal in lanthanide encapsulated fullerene molecules using DFT and ab initio calculations

作者：Singh Mukesh Kumar; Rajaraman Gopalan

来源：Chemical communications, 2016, 52(97): 14047-14050.

DOI：10.1039/c6cc08232g

Theoretical studies on DyOM@Cxy (M = Lu and Sc, xy = 72, 76(1–4) and 82) clusters encapsulating six EMFs suggest relaxation via the first excited state in most of the DyOLu@Cxy (except DyOLu@C82) and via the fourth excited state in all the DyOSc@Cxy EMFs with extremely large Ucal values.

• 出版日期2016