Journal
PHYSICAL REVIEW LETTERS
Volume 104, Issue 18, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.104.186101
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Funding
- Division of Materials Science and Engineering, Office of Basic Energy Sciences, Department of Energy
- NSF [0906025]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0906025] Funding Source: National Science Foundation
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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.
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