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DC Field | Value | Language |
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dc.citation.number | 22 | - |
dc.citation.startPage | 224501 | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 131 | - |
dc.contributor.author | Ribas, Morgana A. | - |
dc.contributor.author | Ding, Feng | - |
dc.contributor.author | Balbuena, Perla B. | - |
dc.contributor.author | Yakobson, Boris I. | - |
dc.date.accessioned | 2023-12-22T07:36:45Z | - |
dc.date.available | 2023-12-22T07:36:45Z | - |
dc.date.created | 2020-03-04 | - |
dc.date.issued | 2009-12 | - |
dc.description.abstract | Catalytic nucleation of carbon nanotubes (CNTs) remains a challenge for the theory: Which factors and forces decide if the gathering sp(2)-network of atoms will adhere to the catalyst particle and fully cover it or the graphitic cap will liberate itself to extend into a hollow filament? This intimate mechanism cannot be seen in experiment, yet it can be investigated through comprehensive molecular dynamics. We systematically vary the adhesion strength (W-ad) of the graphitic cap to the catalyst and temperature T (and C diffusion rate). Observations allow us to build a statistically representative map of CNT nucleation and define the conditions for growth or metal encapsulation in a fullerene-shell (catalyst poisoning). It shows clearly that weak W-ad, sufficient thermal kinetic energy (high T) or fast C diffusion favor the CNT nucleation. In particular, below 600 K carbon-diffusion on the catalyst surface limits the growth, but at higher T it fully depends on cap lift-off. Informed choice of parameters allowed us to obtain the longest simulated nanotube structures. The study reveals a means of designing the catalyst for better CNT synthesis, potentially at desirably low temperatures. | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL PHYSICS, v.131, no.22, pp.224501 | - |
dc.identifier.doi | 10.1063/1.3266947 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.scopusid | 2-s2.0-72449136204 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/31396 | - |
dc.identifier.url | https://aip.scitation.org/doi/10.1063/1.3266947 | - |
dc.identifier.wosid | 000272803000039 | - |
dc.language | 영어 | - |
dc.publisher | AMER INST PHYSICS | - |
dc.title | Nanotube nucleation versus carbon-catalyst adhesion-Probed by molecular dynamics simulations | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | adhesion | - |
dc.subject.keywordAuthor | carbon nanotubes | - |
dc.subject.keywordAuthor | catalysts | - |
dc.subject.keywordAuthor | molecular dynamics method | - |
dc.subject.keywordAuthor | nanotechnology | - |
dc.subject.keywordAuthor | nucleation | - |
dc.subject.keywordAuthor | surface diffusion | - |
dc.subject.keywordPlus | CHEMICAL-VAPOR-DEPOSITION | - |
dc.subject.keywordPlus | METAL PARTICLES | - |
dc.subject.keywordPlus | COMPUTER EXPERIMENTS | - |
dc.subject.keywordPlus | CLASSICAL FLUIDS | - |
dc.subject.keywordPlus | GROWTH-MECHANISM | - |
dc.subject.keywordPlus | SWNT GROWTH | - |
dc.subject.keywordPlus | TEMPERATURE | - |
dc.subject.keywordPlus | DIAMETER | - |
dc.subject.keywordPlus | DECOMPOSITION | - |
dc.subject.keywordPlus | NANOPARTICLES | - |
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