s-Electron ferromagnetism in gold and silver nanoclusters.
Ferromagnetic (FM) ordering in transition-metal systems (solids, surface layers, nanoparticles) arises from partially filled d shells. Thus, recent observations of FM Au nanoclusters was unexpected, and an explanation has remained elusive. Here we report first-principles density-functional spin-polarized calculations for Au and Ag nanoclusters. We find that the highest-occupied level is highly degenerate and partially filled by s electrons with spins aligned according to Hund's rule. The nanoclusters behave like "superatoms", with the spin-aligned electrons being itinerant on the outer shell of atoms.
Luo
Weidong
W
Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA. wdluo@ornl.gov
Pennycook
Stephen J
SJ
Pantelides
Sokrates T
ST
D003198:Computer Simulation; D004583:Electrons; D006046:Gold / Q000737:chemistry*; D008280:Magnetics; D008956:Models, Chemical; D008958:Models, Molecular; D049329:Nanostructures / Q000737:chemistry*; D012834:Silver / Q000737:chemistry*
D012834:Silver; D006046:Gold