A computational infrared spectroscopic study of graphene oxide

Infrared (IR) spectroscopy is an important means to study the atomic structure of graphene oxide (GO). In this study, computational simulations of GO IR spectra are carried out. The widely accepted Lerf model gives most experimental IR characteristics correctly except the strong C=O stretching peak. This is a result of the absence of carbonyl groups in the interior part of GO. Defects or small oxidative debris should thus be introduced into GO models to accommodate more carbonyl groups. Unfortunately, even for those with defects or oxidative debris included, most previous models in the literature still fail to give a correct IR response. Actually, the C=O stretching frequency is found to be very sensitive to local chemical environment. Therefore, to introduce defects or oxidative debris into GO models, certain constrains apply.