Magnetic doping of the golden cage cluster M@Au16 - (M=Fe,Co,Ni)
Journal Article
·
· Physical Review. B, Condensed Matter and Materials Physics, 79(3):Article number: 033413
OSTI ID:953795
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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 953795
- Report Number(s):
- PNNL-SA-65850; 25099; KC0301020; TRN: US201004%%554
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, 79(3):Article number: 033413, Vol. 79, Issue 3
- Country of Publication:
- United States
- Language:
- English
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