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@Sn(12) 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 I(h) structure. Our calculations demonstrate that the optical gaps of the M@Sn(12) can be tuned from infrared to green, and the magnetic moments of them vary from 2 mu(B) to 5 mu(B) by doping d transition metal atoms into Sn(12) cage, suggesting that M@Sn(12) could be a new class of potential nanomaterials with tunable magnetic and optical properties.