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

被引：93
|
作者：
Wang, Lei-Ming [1 ,2 ]
Bai, Jaeil [3 ,4 ]
Lechtken, Anne [5 ]
Huang, Wei [1 ,2 ]
Schooss, Detlef [5 ]
Kappes, Manfred M. [5 ,6 ]
Zeng, Xiao Cheng [3 ,4 ]
Wang, Lai-Sheng [1 ,2 ]
机构：
[1] Washington State Univ, Dept Phys, Richland, WA 99354 USA
[2] Pacific NW Natl Lab, Chem & Mat Sci Div, Richland, WA 99352 USA
[3] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA
[4] Univ Nebraska, Ctr Mat & Nanosci, Lincoln, NE 68588 USA
[5] Forschungszentrum Karlsruhe, Inst Nanotechnol, D-76021 Karlsruhe, Germany
[6] Univ Karlsruhe, Inst Phys Chem, D-76128 Karlsruhe, Germany
来源：
PHYSICAL REVIEW B | 2009年 / 79卷 / 03期
基金：
美国国家科学基金会;
关键词：
binding energy; cobalt alloys; density functional theory; doping; electron diffraction; electron traps; energy gap; gold alloys; iron alloys; metal clusters; nickel alloys; photoelectron spectroscopy; spin density waves; PHOTOELECTRON-SPECTROSCOPY; ELECTRONIC-STRUCTURE; SILICON CLUSTERS; NICKEL CLUSTERS; TRANSITION; ANIONS; IMPURITIES; METALS; COBALT; OPTIMIZATION;
D O I：
10.1103/PhysRevB.79.033413
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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@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 C-2 symmetry while a C-1 structure is obtained for Ni@Au-16(-). The 4s electrons are observed to transfer to the Au-16 cage, whereas atomiclike magnetism due to the unpaired 3d electrons is retained for all the doped clusters.
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页数：4
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