Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/93824
Full metadata record
DC FieldValueLanguage
dc.contributor.authorSu, Haibinen
dc.contributor.authorAdri C. T. van Duinen
dc.contributor.authorNielsen, Robert J.en
dc.contributor.authorGoddard III, William A.en
dc.date.accessioned2011-07-13T09:08:08Zen
dc.date.accessioned2019-12-06T18:46:11Z-
dc.date.available2011-07-13T09:08:08Zen
dc.date.available2019-12-06T18:46:11Z-
dc.date.copyright2007en
dc.date.issued2007en
dc.identifier.citationSu, 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.en
dc.identifier.urihttps://hdl.handle.net/10356/93824-
dc.description.abstractWe 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.en
dc.format.extent5 p.en
dc.language.isoenen
dc.relation.ispartofseriesPhysical review Ben
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.en
dc.subjectDRNTU::Engineering::Materials::Nanostructured materialsen
dc.titleSimulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursorsen
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science & Engineeringen
dc.identifier.doi10.1103/PhysRevB.75.134107en
dc.description.versionPublished versionen
item.fulltextWith Fulltext-
item.grantfulltextopen-
Appears in Collections:MSE Journal Articles

SCOPUSTM   
Citations 20

25
Updated on Mar 22, 2024

Web of ScienceTM
Citations 20

21
Updated on Oct 29, 2023

Page view(s) 10

882
Updated on Mar 28, 2024

Download(s) 5

544
Updated on Mar 28, 2024

Google ScholarTM

Check

Altmetric


Plumx

Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.