The geometric, optical, and magnetic properties of the endohedral stannaspherenes M@Sn12 (M=Ti, V, Cr, Mn, Fe, Co, Ni).

The geometric, optical, and magnetic properties of the M@Sn12 clusters (M=Ti, V, Cr, Mn, Fe, Co, Ni) are studied using the relativistic density-functional method. The geometric optimization shows that the ground states of these clusters are probably very close to the Ih structure. Our calculations demonstrate that the optical gaps of the M@Sn12 can be tuned from infrared to green, and the magnetic moments of them vary from 2 μB to 5 μB by doping d transition metal atoms into Sn12 cage, suggesting that M@Sn12 could be a new class of potential nanomaterials with tunable magnetic and optical properties. [ABSTRACT FROM AUTHOR]