Record high magnetic exchange and magnetization blockade in Ln2@C79N (Ln = Gd(III) and Dy(III)) molecules: a theoretical perspective.
Ab initio and DFT calculations reveal a very strong ferromagnetic exchange of the order of 200 cm(-1) in an endohedral radical hetero-metallo-fullerene molecule Gd2@C79N. Calculations performed on the anisotropic Dy2@C79N molecule reveal that very strong Dy-radical exchange not only quenches the QTM effects but also immensely enhances the barrier height for magnetization reversal.
Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra, 400076-India. rajaraman@chem.iitb.ac.in.
Mukesh Kumar
MK
Singh
Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra, 400076-India. rajaraman@chem.iitb.ac.in.
Neeraj
N
Yadav
Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra, 400076-India. rajaraman@chem.iitb.ac.in.
Gopalan
G
Rajaraman