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

摘要：

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 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.

作者: Xuan Chen Kaiming Deng Yuzhen Liu Chunmei Tang Yongbo Yuan Weishi Tan Xin Wang

作者单位: 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

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 609-621

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）