Structural, electronic, and magnetic properties of the golden cage doped with a transition-metal atom, M Au 16 - (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@ Au 16 - structures but with considerable distortions to the parent Au 16 - cage. Fe@ Au 16 - and Co@ Au 16 - 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.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jan 5 2009|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics