Magnetic doping of the golden cage cluster M@ Au 16 - (M=Fe, Co,Ni)

Lei Ming Wang; Jaeil Bai; Anne Lechtken; Wei Huang; Detlef Schooss; Manfred M. Kappes; Xiao Cheng Zeng; Lai Sheng Wang

doi:10.1103/PhysRevB.79.033413

Magnetic doping of the golden cage cluster M@ Au 16 - (M=Fe, Co,Ni)

Lei Ming Wang, Jaeil Bai, Anne Lechtken, Wei Huang, Detlef Schooss, Manfred M. Kappes, Xiao Cheng Zeng, Lai Sheng Wang

Chemistry

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Abstract

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)
Article number	033413
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	79
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevB.79.033413
State	Published - Jan 5 2009

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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abstract = "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.",

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T1 - Magnetic doping of the golden cage cluster M@ Au 16 - (M=Fe, Co,Ni)

AU - Wang, Lei Ming

AU - Bai, Jaeil

AU - Lechtken, Anne

AU - Huang, Wei

AU - Schooss, Detlef

AU - Kappes, Manfred M.

AU - Zeng, Xiao Cheng

AU - Wang, Lai Sheng

PY - 2009/1/5

Y1 - 2009/1/5

N2 - 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.

AB - 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.

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Magnetic doping of the golden cage cluster M@ Au 16 - (M=Fe, Co,Ni)

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