A DFT study on the structures and stabilities of As-doped Sin−1 (n = 2-15) clusters

► As doping of Sin clusters causes localized structural distortions. ► The close-packing effect is behind the enhanced stability of Sin and AsSin−1 clusters. ► Sin and AsSin−1 (n = 6, 10, 12, and 14) clusters exhibit enhanced stabilities. ► The energy ordering of low-lying Sin isomers may be reversed due to As doping. ► The metallic characters of AsSin−1 clusters may be enhanced by As doping.