Competition between surface chemisorption and cage formation in Fe12O12 clusters

► Surface chemisorption and cage formation for Fe12O12 clusters is considered. ► Computations are performed using all-electron density functional theory. ► The range of spin multiplicity in these computations is from 1 to 45. ► The ferrimagnetic states are lower in total energy then the ferromagnetic states. ► The ground triplet state possesses a surface chemisorption geometry.