Tuning of the Electronic Properties of Armchair Graphene Nanoribbons through Functionalization: Theoretical Study of (1)Δg O2 Border Addition.


We report the results of a DFT study of the border oxidation by (1) Δg O2 of molecular models of armchair graphene nanoribbons (a-GNRs). The aim of this work is to propose a new method, as an alternative or complementary method to the tuning of the size, to modify the electronic properties of a-GNRs. Here, we investigate modification of the HOMO and LUMO… (More)
DOI: 10.1002/cphc.201500459


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