Magnetic doping of the golden cage cluster M@Au₁₆¯ (M=Fe,Co,Ni)

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.79.033413· OSTI ID:1152580

Lei-Ming, Wang; Jaeil, Bai; Anne, Lechtken; Wei, Huang; Detlef, Schooss; Manfred, Kappes; Xiao, Zeng; Lai-Sheng, Wang

Structural, electronic, and magnetic properties of the golden cage doped with a transition-metal atom, M@Au₁₆¯ (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 Office of Science (SC), Biological and Environmental Research (BER)
• OSTI ID: 1152580
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 79, Issue 3; ISSN 1098-0121
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English