Supporting Information for The impact of functionalization on the stability, work function and photoluminescence of reduced graphene oxide

One of the important considerations during realistic rGO structure generation is the inclusion of both kinetic and thermodynamic effects. In our simulations, we assumed a random spatial distribution of epoxies and hydroxyls in the initial GO structures, thereby accounting for kinetic effects. A similar methodology has been followed previously [1]. Thermal annealing of the GO structures using molecular dynamics (MD) allows for thermodynamicallydriven structural evolution of GO into rGO. Thus, we expect to get a mixture of kinetic and thermodynamic effects, desirable from an experimental viewpoint. In order to confirm rGO structures generated from MD simulations are physically meaningful, we compared the final morphologies and final oxygen content with previous simulations [2]. We obtain