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 MnAu_n (n=1-16)

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

机构：[1]E China Normal Univ, Dept Phys, Shanghai 200062, Peoples R China;[2]Chinese Acad Sci, Inst High Energy Phys, CAS Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China;[3]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R 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：;WOS:【SCI-EXPANDED(收录号:WOS:000300277700001)】；

基金：This work is financially supported partly by the National Natural Science Foundation of China (Grant no. 11104075) and by the Fundamental Research Funds for the Central Universities of China (Grant no. WM0911005).

语种：英文

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) dusters 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 MnAun prefers a gold cage structure with Mn atom locating at the center. The relative stabilities of the ground-state MnAun dusters show a pronounced odd-even oscillation with the number of Au atoms. The magnetic moments of MnAun dusters vary from 3 mu(B) to 6 mu(B) with the different duster size, suggesting that nonmagnetic Au-n dusters can serve as a flexible host to tailor the dopant's magnetism, which has potential applications in new nanomaterials with tunable magnetic properties.