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.

引用

页数：4

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