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

Authors

• Lei-Ming Wang, Washington State University, Richland
• Jaeil Bai, University of Nebraska-LincolnFollow
• Anne Lechtken, Institut für Nanotechnologie, Forschungszentrum Karlsruhe, Postfach 3640, 76021 Karlsruhe, Germany
• Wei Huang, Washington State University, Richland
• Detlef Schooss, Institut für Nanotechnologie, Forschungszentrum Karlsruhe, Postfach 3640, 76021 Karlsruhe, Germany
• Manfred Kappes, Institut für Nanotechnologie, Forschungszentrum Karlsruhe, Postfach 3640, 76021 Karlsruhe, Germany
• Xiao Cheng Zeng, University of Nebraska-LincolnFollow
• Lai-Sheng Wang, Washington State University, 2710 University Drive, Richland, Washington

Document Type

Article

Date of this Version

2009

Comments

Published in PHYSICAL REVIEW B 79, 033413 (2009). Copyright ©2009 The American Physical Society. Used by permission.

Abstract

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@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.