Contrasting Behavior of Carbon Nucleation in the Initial Stages of Graphene Epitaxial Growth on Stepped Metal Surfaces
- ORNL
Using first-principles calculations within density functional theory, we study the energetics and kinetics of C nucleation in the early stages of epitaxial graphene growth on three representative stepped metal surfaces: Ir(111), Ru(0001), and Cu(111). We find that on the flat surfaces of Ir(111) and Ru(0001), two C atoms repel each other, while they prefer to form a dimer on Cu(111). Moreover, the step edges on Ir and Ru surfaces cannot serve as effective trapping centers for single C adatoms, but can readily facilitate the formation of C dimers. These contrasting behaviors are attributed to the delicate competition between C-C bonding and C-metal bonding, and a simple generic principle is proposed to predict the nucleation sites of C adatoms on many other metal substrates with the C-metal bond strengths as the minimal inputs.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1049149
- Journal Information:
- Physical Review Letters, Vol. 104, Issue 18; ISSN 0031-9007
- Country of Publication:
- United States
- Language:
- English
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