Arts and Sciences
Physics and Astronomy
There is an increasing interest in hybridized materials for applications such as improving the structural integrity of known and commonly used materials. Recent experiments have suggested that the adhesion of zinc oxide (ZnO) nanowires with carbon fibers can significantly improve the interfacial shear strength of fiber-reinforced composites. We have carried out a systematic study of the interaction between ZnO and graphene based on density functional theory, with a focus on the effect of the surface orientation and termination of ZnO. The most thermodynamically stable hexagonal phase of ZnO is modeled by a cluster with (001), (100), and (110) facets, and the (001) surface is constructed to have both Zn-rich and O-rich terminations. The interaction has been explored through varying both the orientation and the binding sites of the interacting surfaces. The interfacial binding strength is calculated by scanning the potential energy surface while bringing the ZnO cluster incrementally closer to graphene. Results from these energy scans will be presented and discussed along with simple physical arguments to rationalize the observed behavior.
Appel, Allyse; Clark, Adam; Larson, Kelsey; He, Haiying; and Zygmunt, Stan, "Surface-Dependence of Interfacial Binding Strength between Zinc Oxide and Graphene Investigated from First Principles" (2014). Symposium on Undergraduate Research and Creative Expression (SOURCE). 306.