Journal
PHYSICAL REVIEW B
Volume 82, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.165425
Keywords
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Funding
- National Science Foundation of China
- Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning
- U.S. Department of Energy [DE-AC36-08GO28308]
- U.S. DOE [DE-FG02-86ER45259]
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The single-sided hydrogenation of graphene was examined by combining the cluster expansion method with density-functional theory to find that hydrogen atoms prefer to form one-dimensional chains, leading to ripples made up of sp(2) carbon atoms between them. The formation of such novel structures is due to the competition between electronic kinetic energy and elastic strain energy. Surprisingly, the single-sided hydrogenation of graphene is thermodynamically stable at low hydrogen coverage, and some hydrogenated graphenes are semiconducting, similar to graphene nanoribbons. The new single-side hydrogenated graphene structures account for several puzzling experimental observations. In addition, we propose a low-energy single-side fluorinated graphene structure.
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