Published Research - Department of Chemistry
Date of this Version
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.
Published in PHYSICAL REVIEW B 79, 033413 (2009). Copyright ©2009 The American Physical Society. Used by permission.