Figures –
Figure 1 .Optimized minimum energy structure of pure Ge12 cluster with high symmetry points. Arrows show endohedral and exohedral position.
Figure 2. Trends of decreasing stability order in optimized structure of M@Ge12 (M = Co, Pd, Tc, and Zr) with minimum energy difference among them.
Figure 3 . The average binding energy of TM@Ge12[TM = Co, Pd, Tc, and Zr] clusters compared with pure Ge12 cluster with their minimum energy structure. Blue band shows the binding energy of pure germanium cage cluster.
Figure 4 . Calculated binding energy of TM@Ge12[TM = Co, Pd, Tc, and Zr] with all other high key point symmetry.
Figure 5 . HOMO-LUMO gap of TM@Ge12 [TM = Co, Pd, Tc, and Zr] clusters
Figure 6 Partial densities of states (PDOS) for Ge12 and Ge12Pd, Ge12Tc shows a significant change in the PDOS at the Fermi level due to doping of Pd and Tc.