The structural properties of medium-sized silicon clusters (Si 40, Si45 and Si50) have been studied using an unbiased global genetic algorithm search incorporated with a tight-binding model, followed by gradient-corrected density functional calculations. Stuffed fullerene cages are obtained as energetically favorite structures. The stuffing/cage ratio (m/n for Sim@Sin) can be understood by a space filling picture. The present results, along with our recent works on SiN (N=27-39) clusters , suggest that stuffed fullerene cages are the preferred structural growth pattern of medium-sized silicon clusters.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics