Quantifying Defects and Finite Size Effects in Graphene Oxide Models

TL;DR

This paper introduces a new metric, relative defect area, for quantifying defects in graphene oxide models, demonstrating its effectiveness across different defect densities and analyzing size effects on defect distribution and mechanical properties.

Contribution

The study proposes a novel defect density measure based on defect area, improving accuracy over traditional methods, and examines size effects on defect distribution and mechanical properties in GO simulations.

Findings

Relative defect area is a reliable metric at various defect densities.

Defect distribution and mechanical properties depend on simulation cell size.

Traditional defect quantification may be inadequate at low defect densities.

Abstract

Oxidation of graphite and subsequent exfoliation leads to single layer graphene oxide (GO). GO has found many applications across diverse fields including medicinal chemistry, catalysis as well as a precursor for graphene. One of the key structural features of GO is the presence of different kinds of defects. Molecular dynamics simulations with ReaxFF force fields have been widely used to model realistic representations of GO that include defects of various types. In these simulations, one can vary the extent and distribution of the defects by changing the initial O/C ratio. It is therefore very important to employ a proper measure of the defect density. Traditionally, the total number of non-graphitic carbon atoms have been employed to quantify the amount of defects. Our simulations suggest that this parameter may not be a good measure at low defect densities. Herein, we introduce a hitherto unexplored metric, relative area of the defects, to gauge the defect density. We show that this metric has desirable properties at both low and high defect densities. Additionally, we investigate the changes in the defect distribution and mechanical properties upon varying the size of the simulation cell.