Graphene’s versatile electronic, chemical and mechanical properties have placed it center stage in physical sciences research, with attention currently focused on its potential applications. Computational experts are contributing unique insights by investigating graphene-based structures in silico. By exploring the structure and properties of graphone — graphene that is hydrogenated on one side — a research team from Singapore and the USA has provided a potential template for packing molecules. These structures could be useful for trapping molecules for energy storage or biological applications.
Led by Chilla Damodara Reddy of the A*STAR Institute of High Performance Computing, Singapore, the research team computationally constructed a large square graphene sheet with hydrogen atoms covalently bonded above every other carbon atom to form a graphone domain. Depending on the size of the domain, the graphone regions distorted into three distinct three-dimensional architectures. Small domains morphed into a cap shape, while larger domains resulted in interfacing graphene and graphone segments curving in opposite directions with the center of the graphone patch remaining flat. A third, intermediate, morphology showed undulations both at the graphone - graphene interface and in the center of the hydrogenated graphone. A 5% lattice mismatch between graphene and graphone caused the three-dimensional distortions.
All of the structures were stable well above room temperature.
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