Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 113, Issue 4, Pages 941-944Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp809228p
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Funding
- U.S. DOE [DEFG0203ER46096]
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We used density functional theory calculations to probe the chemical reactivity of graphene and single-wall carbon nanotubes (CNTs) toward the small molecules O(2), H(2), N(2), C(2)H(2), CO, and CO(2), We found that there is a threshold CNT size below which C(2)H(2), and CO, typical feedstock precursors for CNT growth, become trapped in decorated hillock-like defects on the side walls of CNTs. We also found that O(2), H(2), and CO(2) can etch isolated C adatoms and C adatom pairs. These processes play a role not only in the growth of CNTs, but also in the postgrowth evolution of defects on CNTs through exposure to typical ambient gases.
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