Functionalization of graphene for biosensor-applications

Abstract: This project investigates the interaction of water with graphene and graphane. It also examines how the functionalization with polystyrene will affect the surfaces and their interaction with water. This study is completely theoretical and is performed with the simulating and modeling software called Materials Studio from Accelrys, Inc. Calculations are done with CASTEP, Dmol3 and Forcite. It is important to gain a deep understanding about the interactions between graphene (or graphane) surfaces and the water that is attached to it, since these materials are of a large interest for biosensor applications. The conclusion is that graphane (compared to graphene) is more susceptible to functionalization with styrene. This is most probably due to the sp3 hybridization of the C atoms, so one has to hydrogenate the graphene surface to make it more functionalizable. The graphane surface are also more hydrophilic than graphene. However, by functionalization with styrene it is possible to make both surfaces more hydrophilic and thus more suitable for biological system. Further investigations need to be done in order to validate these results.