Electronic and geometric structures of Sin– and Sin+ (n = 2–10) clusters and in comparison with Sin

Abstract

AbstractUsing full‐potential linear‐muffin‐tin‐orbital molecular‐dynamics (FP‐LMTO‐MD) method, we have studied the geometric and electronic structures of ionic Si2–10 clusters. The structures we obtained include not only all the most stable structures reported previously, but also some new structures. Our calculations show that the ground state structure of negative Si8– cluster ion is a new structure with C2v, which is different from that reported before. In addition, we have also found that the ground state structure of positive Si+10 cluster ion is a tricapped pentagonal bipyramid with Cs symmetry, which has been not reported previously. As for their electronic structures, these charged silicon clusters show 0.5–2.5 eV of energy gaps between the lowest unoccupied energy level and the highest occupied energy level. The gaps for cationic silicon clusters are closer to those of their corresponding neutral clusters, but many of the gaps for the anionic clusters are not.