Low-lying isomers of Si(n)(+) and Si(n)(-) (n=31-50) clusters.
We carry out a systematic search for the atomic structures of silicon cluster cations and anions in the size range n=31-50 using density functional theory in the generalized-gradient approximation. The obtained lowest-energy candidates feature cagelike structures. We find that the computed binding energies and the dissociation pathways as well as the mobilities of our lowest-energy isomers of the cations are all in good agreement with the measured data from experiments. Furthermore, based on these isomers, we reveal that the steplike feature appearing in the measured high-resolution mobilities can be correlated with the corresponding fullerenes explicitly, which strongly support the notion that endohedral silicon fullerenelike structures are the most favored growth pattern for silicon clusters in the range n=31-50. Our calculation and analysis suggest that the proposed isomers are probably very close to the major-abundance isomers observed in experiments.
Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
R L
RL
Zhou
B C
BC
Pan