Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8158179 | Journal of Magnetism and Magnetic Materials | 2013 | 6 Pages |
Abstract
This work presents a systematic density functional theory study of the structural, electronic, and magnetic properties of the golden cage doped with a transition-metal atom, M@Au16q (M=Cr, Mn; q=0, â1). We found that the endohedral structures are always favored. The Cr@Au16â clusters show smaller X-A energy gaps, suggesting that its geometric and electronic structures alter remarkably due to the addition of Cr atom. However, the characteristics of the Mn@Au16â species include their remarkably high X-A energy gaps, indicating doping by Mn atom could stabilize the hollow Au16â cage. Furthermore, the magnetic moment of the impurity Mn/Cr atom is slightly quenched.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Huai-Qian Wang, Hui-Fang Li, Li-Xin Zheng,