Stability of medium-sized neutral and charged silicon clusters

摘要

Using the full-potential linear-muffin-tin-orbital molecular-dynamics method based on the single-parent evolution algorithm, we have studied the stability for the medium-sized neutral, anionic, and cationic silicon clusters in detail. We have found the ground state structures of Si_n (n=26-30). Our calculated results suggest that the compact structures containing interior atoms begin to compete for the ground state structures with the stacked prolate structures from n = 24. The prolate structures transit into the spherical compact structures at n = 27 for neutral silicon clusters, whereas the transition size occurs at n = 28 for anionic and cationic silicon clusters. Starting from n = 29, the stable structures with larger binding energies are basically the compact spherical structures. The results are in excellent agreement with the related experiments.