Low-energy isomer identification, structural evolution, and magnetic properties in manganese-doped gold clusters MnAu(n) (n = 1-16).
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.
Department of Physics, East China University of Science and Technology, Shanghai 200237, China.
Meng
M
Zhang
Hongyu
H
Zhang
Lina
L
Zhao
Yan
Y
Li
Youhua
Y
Luo
D006046:Gold / Q000737:chemistry*; D007536:Isomerism; D060328:Magnetic Phenomena; D008345:Manganese / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D015203:Reproducibility of Results; D013816:Thermodynamics
D008345:Manganese; D006046:Gold