Atomic and electronic structure of the silicon and silicon-metal Si-20, Si-20, NaSi20, KSi20 nanoparticles

摘要

The results of atomic-structure optimization and calculation of the electronic structure of the Si-20, Si-20(-), NaSi20, and KSi20 clusters are reported. The PM3 and AM1 semiempirical methods were used in the calculations. It is shown that the Na and K atoms stabilize the fullerene-like silicon structure. The effect of configuration of the clusters on their electronic structure is analyzed.