论文标题
扶手椅石墨烯纳米纤维的边缘功能与五边形 - 远远边缘结构
Edge-functionalization of armchair graphene nanoribbons with pentagonal-hexagonal edge structures
论文作者
论文摘要
使用密度函数理论计算，我们研究了扶手椅石墨烯纳米纤维（AGNR）具有五角形甲状腺饰结构的边缘功能。虽然具有五边形 - 甲状腺缘边缘结构（标记（5,6）-AGNR）的AGNR是金属的，但带替代原子的边缘官能化（5,6） - agnr却打开了带隙。我们发现，通过替换的边缘官能化（5,6）-n-agnr的带结构类似于γ点处的无缺陷（N-1）-AGNR，而X点的范围则显示了无缺陷的无缺陷N-AGNR。边缘官能化（5,6）-AGNR的总体电子结构取决于替代原子提供的电子数量，在功能化（5,6）-AGNRS的边缘。
Using density functional theory calculations, we have studied the edge-functionalization of armchair graphene nanoribbons (AGNRs) with pentagonal-hexagonal edge structures. While the AGNRs with pentagonal-hexagonal edge structures (labeled (5,6)-AGNRs) are metallic, the edge-functionalized (5,6)-AGNRs with substitutional atoms opens a band gap. We find that the band structures of edge-functionalized (5,6)-N-AGNRs by substitution resemble those of defect-free (N-1)-AGNR at the Γ point, whereas those at the X point show the original ones of the defect-free N-AGNR. The overall electronic structures of edge-functionalized (5,6)-AGNRs depend on the number of electrons, supplied by substitutional atoms, at the edges of functionalized (5,6)-AGNRs.
