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Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors

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Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors

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dc.contributor.author Su, Haibin
dc.contributor.author Nielsen, Robert J.
dc.contributor.author Adri C. T. van Duin
dc.contributor.author Goddard III, William A.
dc.date.accessioned 2011-07-13T09:08:08Z
dc.date.available 2011-07-13T09:08:08Z
dc.date.copyright 2007
dc.date.issued 2011-07-13
dc.identifier.citation Su, H., Nielsen, R. J., A. C. T., & Goddard III, W. A. (2007). Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors. Physical Review B, 75.
dc.identifier.uri http://hdl.handle.net/10220/6897
dc.description.abstract We applied the recently developed reactive force field (ReaxFF) to study the dynamics of tubular fullerene formation process starting from C60-buckyball/nanotube peapod structures. We found that the space confinement provided by the single-wall nanotube encapsulating the buckyballs is of critical importance to this coalescence reaction. We also simulated the effects of Ni particles on the coalescence process and found a significant reduction of the reaction initiation temperature in the presence of these catalysts. One important quantity is the energy barrier of forming a 4-membered ring between adjacent buckyballs. This barrier is lowered by 40% with the aid of Ni-catalysis. This research can help the community to gain a better understanding of the complicated growth processes in fullerene systems.
dc.format.extent 5 p.
dc.language.iso en
dc.relation.ispartofseries Physical review B
dc.rights © 2007 American Physical Society. This paper was published in Physical Review B and is made available as an electronic reprint (preprint) with permission of American Physical Society. The paper can be found at: [DOI: http://dx.doi.org/10.1103/PhysRevB.75.134107]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.
dc.subject DRNTU::Engineering::Materials::Nanostructured materials.
dc.title Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors
dc.type Journal Article
dc.contributor.school School of Materials Science and Engineering
dc.identifier.doi http://dx.doi.org/10.1103/PhysRevB.75.134107
dc.description.version Published version

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