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. (C) 2008 American Institute of Physics.