Structures, magnetic properties, and electronic counting rule of metals‐encapsulated cage‐like M₂ Si₁₈ (M = Ti‐Zn) clusters

Abstract

Abstract The geometries, magnetic properties and stabilities of the transition metal (TM) atoms encapsulated M 2 Si 18 (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) clusters have been systematically calculated by using the density function theory with generalized gradient approximation. Only when the doping metal atom has no more than half‐full d electronic shell, a double hexagonal prism cage‐like M 2 Si 18 structure could form. The total moments of M 2 Si 18 are either 0 or 2μ B . Co 2 Si 18 is the most stable cluster among all 3 d doped M 2 Si 18 clusters. The model of shell closure at the TM atom may be helpful to understand the stability of M 2 Si 18 clusters. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011