Department of Physics, East China University of Science and Technology, Shanghai 200237, China.
J Phys Chem A. 2012 Feb 16;116(6):1493-502. doi: 10.1021/jp2094406. Epub 2012 Feb 2.
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 MnAu(n) (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 MnAu(n) clusters show a pronounced odd-even oscillation with the number of Au atoms. The magnetic moments of MnAu(n) clusters vary from 3 μ(B) to 6 μ(B) with the different cluster size, suggesting that nonmagnetic Au(n) clusters can serve as a flexible host to tailor the dopant's magnetism, which has potential applications in new nanomaterials with tunable magnetic properties.
通过使用相对论全电子密度泛函理论和广义梯度近似，系统地研究了掺杂金团簇的尺寸依赖性电子、结构和磁性。为了探测结构演化，获得了中性 MnAu(n)（n = 1-16）团簇的许多新的异构体。在尺寸范围 n = 7-10 内发生二维（2D）到三维（3D）的转变，具有明显的结构竞争。从尺寸 n = 13 到 n = 16，MnAu(n) 更喜欢金笼结构，Mn 原子位于中心。基态 MnAu(n) 团簇的相对稳定性随着 Au 原子数的奇偶性呈现出明显的振荡。MnAu(n)团簇的磁矩随团簇尺寸从 3 μ(B)到 6 μ(B)变化，表明非磁性 Au(n)团簇可以作为灵活的主体来调整掺杂剂的磁性，这在具有可调磁性能的新型纳米材料中有潜在的应用。
