2006/10/10 by Rudolph J Magyar, R. J. Magyar, Vladimiro Mújica +9
Earth and Planetary Sciences · Physics and Astronomy · #FOS: Physical sciences #Magnetic properties of thin films #Materials Science (cond-mat.mtrl-sci) #Surface and Thin Film Phenomena #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.cond-mat/0610267
18 pages, 6 figures, 1 table
arxiv created 2006/10/10 · openalex publication_date 2006/10/10 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Magnetism in bare uncapped gold nano-clusters is explored from a density functional theory perspective with scalar relativistic effects included via the pseudo-potential. The computed electronic structures of various nano-clusters reveal that permanent size-dependent spin-polarization appears without geometry relaxation for bare clusters even though bulk gold is diamagnetic. The polarized ground states for clusters are favorable due to the hybridization of the s and d orbitals, and bare octahedral clusters are expected to be magnetic for cluster sizes of approximately 38 atoms and larger. Much larger clusters will be diamagnetic when the surface-to-volume ratio is small and the core diamagnetism prevails. Moderate changes in the inter-atomic distances and cluster geometry are shown not to alter this conclusion. Contrary to LDA and EAM predictions, GGA and hybrid geometry optimizations reveal increased inter-atomic bond distances in bare gold clusters relative to the bulk lattice values. This expansion enhances the preexisting spin polarization.