New low symmetry low energy structures of 11-atom bare germanium clusters: A density functional theory study

The previously reported density functional theory (DFT) calculations at the hybrid B3LYP level on 11-vertex germanium clusters Ge11z(z=-2,0,+2,+4) have been extended to less symmetrical structures starting from lower symmetry (Cs or C2v) structures. In addition, normal modes of imaginary vibrational frequencies less than 100 cm−1 were followed that had been ignored in previous work. No new global minima were found for Ge112- and Ge114+. However, new structures with little or no symmetry obeying the Wade-Mingos rules were found for Ge11 and Ge112+ having lower energies than any of the previously reported structures. Thus the new global minima for Ge11 and Ge112+ were found to be a Cs capped [10]-deltahedron (3,4,4-tricapped square antiprism) and a C1 bicapped [9]-deltahedron, respectively.