Density-functional investigation of Lun (n=2-14) clusters

摘要：

The binding energies, ground state geometries, and electronic properties of the rare earths metal neutral Lun (n=2–14) clusters, cations, and anions have been systematically investigated by using DFT. The ground state structures of the clusters with 4 and 11 atoms are found to be magic. We get some different property comparing with Lan cluster J. Chem. Phys. 120, 5104 (2004), which belongs to lanthanide. Lu13 cluster is an icosahedral structure with magnetic moment of 1 μB, the occupied states of Lu13 are highly degenerated. It has large p-d hybridization, which makes PDOS peaks value below Fermi level moving to the Fermi level.

关键词： Lu cluster density-functional theory icosahedral symmetry electronic structure

作者: Chuan-Hui Zhang Qi Pen Jiang Shen

作者单位: Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, China

会议类型: 国际会议

会议名称: 11th IUMRS International Conference in Asia(第十一届国际材联亚洲材料大会 IUMRS-ICA 2010)

会议地点: 青岛

会议语种:英文

页码: 74-84

在线出版日期: 2010-09-25（万方平台首次上网日期，不代表论文的发表时间）