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We report combined first-principle and tight-binding (TB) calculations tosimulate the effects of chemical edge modifications on structural andelectronic properties. The C-C bond lengths and bond angles near the GNR edgehave considerable changes when edge carbon atoms are bounded to differentatoms. By introducing a phenomenological hopping parameter $t_{1}$ fornearest-neighboring hopping to represent various chemical edge modifications,we investigated the electronic structural changes of nanoribbons with differentwidths based on the tight-binding scheme. Theoretical results show that addendscan change the band structures of armchair GNRs and even result in observablemetal-to-insulator transition.Comment: 4 pages and 4 figure

Tuning the electronic structure of graphene nanoribbons through chemical edge modification: A theoretical study