Structural, electronic, and magnetic properties of the golden cage doped with a transition-metal atom, MAu16(M=Fe,Co,Ni),are investigated using trapped ion electron diffraction, photoelectron spectroscopy, and density-functional theory. The best agreement to experiment is obtained for endohedral M@Au16 structures but with considerable distortions to the parent Au16 cage. Fe@Au16 and Co@Au16 are found to have similar structures with C2 symmetry while a C1 structure is obtained for Ni@Au16. The 4s electrons are observed to transfer to the Au16 cage, whereas atomiclike magnetism due to the unpaired 3d electrons is retained for all the doped clusters.
Revised: September 16, 2010 |
Published: January 1, 2009
Citation
Wang L., J. Bai, A. Lechtken, W. Huang, D. Schooss, M.M. Kappes, and X. Zeng, et al. 2009.Magnetic doping of the golden cage cluster M@Au16 - (M=Fe,Co,Ni).Physical Review. B, Condensed Matter and Materials Physics 79, no. 3:Article number: 033413.PNNL-SA-65850.