Importance of spin-orbit coupling in M@Pb12 clusters (MÂ =Â 3d and 4d atoms)

► The SOC can enhance the symmetry of geometrical configurations. ► The spin moments of most 4d impurities decrease remarkably after SOC is considered. ► The considerable orbital magnetic moments can be obtained. ► The variation trend of orbital moments can well be explained based on Hund's rule.