A Density Functional Study of Ho-doped Sin (n=1-12,16, and 18) Clusters

摘要：

The geometric, electronic, and magnetic properties of Ho-doped Si, (n=1-12, 16, and 18) clusters are studied via the density functional theory with the generalized gradient approximation. The results show that the Ho atom in the most stable HoSin clusters always occupies the surface site. Starting from n=18, the Ho atom abruptly drops into the center of Si frame, forming the Ho-encapsulated Si cages. The stabilities of HoSiH clusters increase with increasing size n. The Ho atom in HoSin clusters enhances their chemical activities. Moreover, the magnetisms of HoSifl clusters are independent of their geometric structures, and the Si and Ho atoms are antiferromagnetic.

关键词： DFT HoSin cluster geometric and electronic properties magnetism

作者: Zong-Lin Liu Hong-Kuan Yuan Hong Chen

作者单位: School of Physical Science and Technology, Southwest University, Chongqing, 400715, Peoples Republic of China

会议类型: 国际会议

会议名称: 2011 3nd International Conference on Mechanical and Electronics Engineering(2011年第三届机械与电子工程国际会议 ICMEE2011)

会议地点: 合肥

会议语种:英文

页码: 1035-1038

在线出版日期: 2011-09-23（万方平台首次上网日期，不代表论文的发表时间）