Spin orbital effect in lanthanides doped silicon cage clusters

The stability of lanthanides (Ln) doped silicon cage clusters Ln@Si16 has been proved by theoretical investigations. Particularly, fullerene-like Ln@Si16 structures are always more stable than Frank-Kasper structures, which is different from transition metal doped Si16 clusters. By taking into account the spin-orbital coupling (SOC), some of the Ln@Si16 clusters maintain large total magnetic moments. The clusters with Pr, Nd, Sm and Tm have large orbital moments. We have provided the evidence to clarify the importance of the spin-orbital effect in Ln doped clusters, which may give useful information for further Stern-Gerlach magnetic deflection experiments and theoretical simulations.

108Highlights► Cage-like Si16 clusters can be stabilized by doping Ln atoms. ► Fullerene-like LnSi16 structures are always stable than Frank-Kasper structures. ► Some of the LnSi16 clusters maintain large total magnetic moments. ► The clusters with Pr, Nd, Sm and Tm have large orbital moments. ► The directions of orbital moments and spin moments matches the Hund's 3rd rule.