Probing the geometric, optical, and magnetic properties of 3d transition-metal endohedral Ge12M (M = Sc–Ni) clusters

The geometric, optical, and magnetic properties of the 3d transition-metal endohedral Ge12M (M = Sc–Ni) clusters are studied using the relativistic all-electron density functional theory. The ground state geometry of the Ge12M cluster is probably pseudoicosahedron. The Eg shows that all Ge12M clusters are perhaps partial metallic. The optical gaps of Ge12M are blueshifted compared to that of Ge 12 2 - and can be tuned by doping different transition-metal atom. The magnetic moments of Ge12M vary from 1 to 5μB, implying they have potential utility in new nanomaterials with tunable magnetic properties.