Theoretical study of the relative stability of Si8H8−nLin(n = 0-8) clusters: Investigating the roles of isoelectronic H and Li atoms

► We investigate the relative stability of Si8H8-nLin (n=0,8) using density functional theory. ► In Si8H8, replacement of hydrogen by lithium lowers the BE, HOMO-LUMO gaps and hardness. ► Si8HmLip is found to be more stable than Si8LimHp with m+p=8. ► With Si-Li terminal bondings, Si8HmLip and Si8LimHp are structurally analogous to each other. ► Bridge bondings of Li in Si8Li8 distorts the cluster from Oh symmetry, where as terminal Si-Li bonding restores Oh symmetry same as in Si8H8 and C8H8.