Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.carbon.2008.01.029
DC FieldValue
dc.titleEnergetics and stability of C60 molecules encapsulated in carbon nanotubes
dc.contributor.authorLiu, P.
dc.contributor.authorZhang, Y.W.
dc.contributor.authorGao, H.J.
dc.contributor.authorLu, C.
dc.date.accessioned2014-10-07T09:49:02Z
dc.date.available2014-10-07T09:49:02Z
dc.date.issued2008-04
dc.identifier.citationLiu, P., Zhang, Y.W., Gao, H.J., Lu, C. (2008-04). Energetics and stability of C60 molecules encapsulated in carbon nanotubes. Carbon 46 (4) : 649-655. ScholarBank@NUS Repository. https://doi.org/10.1016/j.carbon.2008.01.029
dc.identifier.issn00086223
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/86297
dc.description.abstractAn energetic analysis was performed to study the interactions of C60 molecules encapsulated in carbon nanotubes. Both direct interaction between C60 molecules through van der Waals forces and indirect interaction between encapsulated C60 molecules through the elastic deformation of their host carbon nanotubes were considered. For C60s encapsulated in a (9, 9) nanotube, the indirect interaction dominates and a relatively large energy barrier exists for the formation of a uniform, stable, one-dimensional (1-D) C60 array. For a (10, 10) nanotube, the indirect interaction leads to a small energy barrier to form a 1-D C60 array, while for a (11, 11) nanotube the influence of the indirect interaction is negligible. Molecular dynamics simulations were performed to confirm the present energetic analysis, suggesting that the indirect interaction between encapsulated molecules/particles through the elastic deformation of their host nanotubes may affect the stability of nanotube-based structures. © 2008 Elsevier Ltd. All rights reserved.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.carbon.2008.01.029
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentMATERIALS SCIENCE AND ENGINEERING
dc.description.doi10.1016/j.carbon.2008.01.029
dc.description.sourcetitleCarbon
dc.description.volume46
dc.description.issue4
dc.description.page649-655
dc.description.codenCRBNA
dc.identifier.isiut000255627700010
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