Structural and electronic properties of neutral clusters Ga12X (X=C, Si, Ge, Sn, and Pb) and their anions from first principles

The structural and electronic properties of neutral and negatively charged Ga₁₂X (X=C, Si, Ge, Sn, and Pb) clusters are calculated by the first-principles method. The results show that the most stable symmetry depends on the doped atom rather than the geometry structure. However, the geometry symmetry plays an important role in calculating the energy gap. In addition, in the anionic clusters, the added electron would reduce the energy gap by about 0.4 eV. As for the density of states (DOS), clusters with the same symmetry show a similar trend of DOS. The major impact on DOS by adding an electron is the occurrence of relative energy shift.