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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Energetics of large carbon clusters: Crossover from fullerenes to nanotubes

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Title
Energetics of large carbon clusters: Crossover from fullerenes to nanotubes
Author
Park, NoejungLee, KHan, SWYu, JJIhm, J
Keywords
DENSITY-FUNCTIONAL CALCULATIONS; SINGLE-SHELL; MODEL; STABILITY; PSEUDOPOTENTIALS; DIAMETER; SYSTEMS; ROPES; CAGES
Issue Date
2002-03
Publisher
AMERICAN PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.65, no.12, pp. -
Abstract
The energetics of large-sized fullerenes and carbon nanotubes is investigated through first-principles pseudopotential calculations for the carbon cluster of CN (60≤N≤540). The strain energy due to the presence of pentagons, in addition to the curvature effect, makes an important contribution to the energetics of the fullerenes and nanotubes and accurately describes the N dependence of the energy of the spherical fullerenes. Our model predicts that a nanotube of ∼ 13 A in diameter [for example, a (9,9) or (10,10) tube] is energetically most stable among various single-walled nanotubes and fullerenes, consistent with many experimental observations.
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DOI
10.1103/PhysRevB.65.121405
ISSN
2469-9950
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PHY_Journal Papers
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