文献类型：期刊文献

英文题名：Low-energy isomer identification, structural evolution, and magnetic properties in manganese-doped gold clusters MnAun (n = 1-16)

作者：Zhang, Meng[1]; Zhang, Hongyu[1]; Zhao, Lina[2]; Li, Yan[3]; Luo, Youhua[1]

机构：[1] Department of Physics, East China University of Science and Technology, Shanghai 200237, China; [2] CAS Key Lab for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences [CAS], Beijing 100049, China; [3] Department of Physics, East China Normal University, Shanghai 200062, China

年份：2012

卷号：116

期号：6

起止页码：1493

外文期刊名：Journal of Physical Chemistry A

收录：EI(收录号：20120914810760)

语种：英文

外文关键词：Binary alloys - Magnetic moments - Doping (additives) - Manganese - Density functional theory - Gold - Ground state - Plants (botany) - Isomers

摘要：The size-dependent electronic, structural, and magnetic properties of Mn-doped gold clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. A number of new isomers are obtained for neutral MnAun (n = 1-16) clusters to probe the structural evolution. The two-dimensional (2D) to three-dimensional (3D) transition occurs in the size range n = 7-10 with manifest structure competitions. From size n = 13 to n = 16, the MnAu n prefers a gold cage structure with Mn atom locating at the center. The relative stabilities of the ground-state MnAun clusters show a pronounced odd-even oscillation with the number of Au atoms. The magnetic moments of MnAun clusters vary from 3 μB to 6 μB with the different cluster size, suggesting that nonmagnetic Aun clusters can serve as a flexible host to tailor the dopant's magnetism, which has potential applications in new nanomaterials with tunable magnetic properties. ? 2012 American Chemical Society.