| 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 |
