Study into the effects of the OH radical on the structural and electronic properties of graphene nanoribbons.

The current study considers the quantum mechanical treatment of the structural and electronic properties of graphene nanoribbons (GNRs). Density functional theory (DFT) was employed at the B3LYP/6-31G level of theory to investigate the proposed structures. These structures are divided into two groups, namely pure GNRs and doping oxidant-GNRs. The aim of this research concerned the effects of nanoribbon length and adding oxygen atoms to the structural and electronic properties of GNRs. The proposed structures were designed using a nanotube modular program, will all structures being initially built in Gauss View 5.0 and the structures determined using the Gaussian 09 package. [ABSTRACT FROM AUTHOR]