Structural
growth mechanism, energetics, and electronic properties of cationic, neutral,
and anionic lutetium doped germanium cluster LuGe
n(+/0/-) (
n = 6~19)
were comprehensively studied by the ABCluster unbiased global search technique
with a hybrid density functional theory approach. Compared to the experimental
PES, the anion evolution of structure can be clearly defined as four-phase:
from the adsorbed to the link structure, then to the half cage motif, and
finally to the endohedral structure. The results revealed that the LuGe
16- as Frank-Kasper structure with high symmetry of
Td can greatly enhance the stabilities. Doped structures
have shown thermodynamic stability and appropriate energy gap. These materials
are suitable semiconductors. Various approaches, including quasi-spherical
geometry with closed-shell model, aromaticity, UV-Vis spectra, density of
states (DOS) and partial density of states (PDOS) were applied to further
support the results.