Modelling functional materials : a study in graphene

• Main Author: Mohamed Zakhwan Mohamed Saat
• Other Authors: Su Haibin
• Format: Final Year Project
• Language: English
• Published: 2016
• Subjects: DRNTU::Engineering::Materials::Functional materials
• Online Access: http://hdl.handle.net/10356/66355
• Institution: Nanyang Technological University

A Molecular Dynamics (MD) simulation was done to examine the effects of thermal transformation of coronene fragments to an epitaxial sheet of graphene using a copper substrate as a catalyst. Coronene fragments were placed on a surface of copper melt and heated at 900 and 1100K at a constant temperature and observe if there are any effects of bridging-metal structures formed. It was observed that the formation of graphene from coronene is dependent on the time that the fragments are heated as defect formation was prevalent after a while. The bridging-metal structure was unable to be observed in this instance of the experiment. Impact of the findings on future research has also been included at the conclusion of this report.