TY - JOUR
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
N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].
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. © 2009 The American Physical Society.
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. © 2009 The American Physical Society.
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U2 - 10.1103/PhysRevB.79.033413
DO - 10.1103/PhysRevB.79.033413
M3 - RGC 21 - Publication in refereed journal
SN - 1098-0121
VL - 79
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 3
M1 - 033413
ER -