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α -iron facet with enhanced carbon mobility

α -iron facet with enhanced carbon mobility Several in situ studies of carbon nanotube and carbon nanofiber growth on transition-metal nanoparticles have observed the growth of graphitic material from specific nanoparticle facets. In many of the studies these facets have been associated with rough nanoparticle surfaces with atomic size steps. Taking as a reference case a recent in situ study ( G. E. Begtrup , Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.205409 79 205409 ( 2009 ) ) where the facet producing graphitic material in situ was associated with the α -iron (111) surface, we demonstrate, using density-functional theory calculations, that the diffusion barrier for carbon entering and leaving the nanoparticle and migrating in the vicinity of the nanoparticle surface is smaller on the undercoordinated (111) facet than on the more closely packed (110) and (100) facets. We explain this behavior by the flexibility of the atomic steps on the (111) surface. This idea is general and can be used to explain similar behavior in other transition-metal nanoparticles as observed in the in situ studies. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

α -iron facet with enhanced carbon mobility

Riikonen, S; Halonen, L
Physical Review B , Volume 83 (23) – Jun 15, 2011
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Publisher
American Physical Society (APS)
Copyright
Copyright © 2011 The American Physical Society
ISSN
1098-0121
eISSN
1550-235X
DOI
10.1103/PhysRevB.83.235423
Publisher site
See Article on Publisher Site

Abstract

Several in situ studies of carbon nanotube and carbon nanofiber growth on transition-metal nanoparticles have observed the growth of graphitic material from specific nanoparticle facets. In many of the studies these facets have been associated with rough nanoparticle surfaces with atomic size steps. Taking as a reference case a recent in situ study ( G. E. Begtrup , Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.205409 79 205409 ( 2009 ) ) where the facet producing graphitic material in situ was associated with the α -iron (111) surface, we demonstrate, using density-functional theory calculations, that the diffusion barrier for carbon entering and leaving the nanoparticle and migrating in the vicinity of the nanoparticle surface is smaller on the undercoordinated (111) facet than on the more closely packed (110) and (100) facets. We explain this behavior by the flexibility of the atomic steps on the (111) surface. This idea is general and can be used to explain similar behavior in other transition-metal nanoparticles as observed in the in situ studies.

Journal

Physical Review B – American Physical Society (APS)

Published: Jun 15, 2011

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