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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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dc.contributor.author Park, Noejung ko
dc.contributor.author Lee, K ko
dc.contributor.author Han, SW ko
dc.contributor.author Yu, JJ ko
dc.contributor.author Ihm, J ko
dc.date.available 2014-11-11T00:13:15Z -
dc.date.created 2014-11-10 ko
dc.date.issued 2002-03 -
dc.identifier.citation PHYSICAL REVIEW B, v.65, no.12, pp. - ko
dc.identifier.issn 2469-9950 ko
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/8530 -
dc.identifier.uri http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=0037085889 ko
dc.description.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. ko
dc.description.statementofresponsibility open -
dc.language ENG ko
dc.publisher AMERICAN PHYSICAL SOC ko
dc.subject DENSITY-FUNCTIONAL CALCULATIONS ko
dc.subject SINGLE-SHELL ko
dc.subject MODEL ko
dc.subject STABILITY ko
dc.subject PSEUDOPOTENTIALS ko
dc.subject DIAMETER ko
dc.subject SYSTEMS ko
dc.subject ROPES ko
dc.subject CAGES ko
dc.title Energetics of large carbon clusters: Crossover from fullerenes to nanotubes ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-0037085889 ko
dc.identifier.wosid 000174938800024 ko
dc.type.rims ART ko
dc.description.wostc 25 *
dc.description.scopustc 26 *
dc.date.tcdate 2015-05-06 *
dc.date.scptcdate 2014-11-10 *
dc.identifier.doi 10.1103/PhysRevB.65.121405 ko
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