Catalytic Growth of Single-Wall Carbon Nanotubes: An {ital Ab Initio} Study

Journal Article · Sat Mar 01 04:00:00 UTC 1997 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.78.2393· OSTI ID:532621

Lee, Y H; Kim, S G; Tomanek, D ^[1]; Lee, Y H ^[2]

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1. Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824-1116 (United States)
2. Department of Physics and Semiconductor Physics Research Center, Jeonbuk National University, Jeonju 561-756 (Korea)

We propose a catalytic growth mechanism of single-wall carbon nanotubes based on density functional total energy calculations. Our results indicate nanotubes with an {open_quotes}armchair{close_quotes} edge to be energetically favored over {open_quotes}zigzag{close_quotes} nanotubes. We also suggest that highly mobile Ni catalyst atoms adsorb at the growing edge of the nanotube, where they catalyze the continuing assembly of hexagons from carbon feedstock diffusing along the nanotube wall. In a concerted exchange mechanism, Ni atoms anneal carbon pentagons that would initiate a dome closure of the nanotube. {copyright} {ital 1997} {ital The American Physical Society}

• OSTI ID: 532621
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 12 Vol. 78; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CARBON
CATALYSIS
CRYSTAL GROWTH
FULLERENES
NICKEL
STRUCTURAL MODELS
TUBES
density functional theory
nanotechnology