AuN clusters (N=32,33,34,35):: Cagelike structures of pure metal atoms -: art. no. 205401

Based on the density functional theory, we demonstrate that Au-N clusters can have cagelike structures. The cage consisting of 32 Au atoms has an icosahedral symmetry with a large energy gap of 1.56 eV, suggesting high stability and chemical inertness. The calculations show that the cagelike structure is stabilized by the relativistic effect.