Single-molecule magnets are gaining attention in recent years with the growing focus on achieving higher barriers of magnetization reversal. Metallocenes, owing to their unique sandwiched structure, assure themselves as plausible molecular systems for the development of novel single-molecule magnets (SMMs). Here in this work, we have explicitly investigated metallocenes of first-row transition elements, along with their one-electron-oxidized (cationic) and -reduced (anionic) analogues, for their magnetic anisotropies by adopting multireference ab initio calculations. Herein, we report a high magnetic anisotropy for 3d2 systems among all 3d-metallocenes.
We are working at the Institute of Nano Science and Technology Mohali, one of the leading research institutes in India in the field of Nano Science. INST is located in Chandigarh, one of the major cities of India.