The structures and stabilities of small diarsenic-doped silicon clusters

► The As2Sin (n=1-7) clusters have been investigated at the B3LYP/6-311+G∗ level. ► The ground states of As2Sin are all in singlet and prefer bipyramid structures. ► The As2Si3 and As2Si6 clusters are more stable than their neighbors. ► Delocalized electrons play an important role in stabilizing the low-energy structures.