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

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.