title: The geometric, optical, and magnetic properties of the endohedral stannaspherenes M@Sn12 (M=Ti, V, Cr, Mn, Fe, Co, Ni).
abstract: 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.
authors.affiliation: Key Laboratory of Soft Chemistry and Functional Materials, Ministry of Education, and Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China.
authors.forename: Xuan
authors.initials: X
authors.lastname: Chen
authors.forename: Kaiming
authors.initials: K
authors.lastname: Deng
authors.forename: Yuzhen
authors.initials: Y
authors.lastname: Liu
authors.forename: Chunmei
authors.initials: C
authors.lastname: Tang
authors.forename: Yongbo
authors.initials: Y
authors.lastname: Yuan
authors.forename: Weishi
authors.initials: W
authors.lastname: Tan
authors.forename: Xin
authors.initials: X
authors.lastname: Wang