In this work, we have performed the chemical functionalisation of metallic graphene nanoribbons (GNRs) with different functional groups. The analysis of graphene in terms of relative stability and electronic properties has been done. The HOMO–LUMO gaps are quantitatively analysed to reveal the influence of different functional groups including hydroxyl, carboxyl and hydrogen sulphide groups. Interestingly, the influence of edge functionalisation on the HOMO–LUMO gap of zig-zag graphene nanoribbons (ZGNRs) presents significant change using density functional theory (DFT). Understanding the electronic properties in terms of density of states and band structure of functionalised graphene is of great relevance today. It is found that the geometrical structures and electronic properties of the GNRs could be significantly changed with the oxygen containing group. With the carboxyl-functionalised GNRs, the interaction leads to a decrement in the HOMO–LUMO gap of graphene. This fact makes GNR a possible candidate for nanoelectronic devices.

在这项工作中，我们已经对具有不同官能团的金属石墨烯纳米带（GNR）进行了化学官能化。已经对石墨烯进行了相对稳定性和电子性能方面的分析。对HOMO-LUMO间隙进行了定量分析，以揭示不同官能团（包括羟基，羧基和硫化氢基团）的影响。有趣的是，使用密度泛函理论（DFT），边缘功能化对之字形石墨烯纳米带（ZGNRs）的HOMO-LUMO间隙呈现出显着变化。今天，根据功能化石墨烯的态密度和能带结构来了解电子特性具有重要意义。发现GNR的几何结构和电子性质可以随着含氧基团而显着改变。使用羧基官能化的GNR，相互作用会导致石墨烯的HOMO-LUMO间隙减小。这一事实使GNR成为纳米电子设备的可能候选者。