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Proceedings Paper

Ab initio simulation of magnetically functionalized carbon nanotubes
Author(s): Vladislav V. Nelayev; Krishna N. Dovzhik
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Paper Abstract

Fe and Fe3C nanoclusters are of interest because of their potential use in spintronics. Such systems may be fabricated inside carbon nanotubes, where exchange bias has is important. An additional motivation to study these systems is to investigate the influence of iron-carbon interaction determines on magnetic ordering and properties of the system Fe cluster in carbon nanotube (CNT) The structural arrangements and magnetic properties of iron encapsulated in carbon nanotubes were investigated.. The geometry and magnetic structure of freestanding state and encapsulated in CNT Fe and cementite Fe3C clusters were simulated using ab initio methods. Besides, properties of the Fe cluster-nanotube system was studied when clusters are present in the single and multiwall carbon nanotubes. When the ratio of the cluster to nanotube diameter is enough small the system is stable and the spin polarization near the Fermi energy is high. If that ratio is close to 1, such system is less stable and a tendency towards antiferromagnetic ordering is revealed.

Paper Details

Date Published: 17 June 2009
PDF: 5 pages
Proc. SPIE 7377, Twelfth International Workshop on Nanodesign Technology and Computer Simulations, 737704 (17 June 2009); doi: 10.1117/12.836162
Show Author Affiliations
Vladislav V. Nelayev, Belarusian State Univ. of Informatics and Radioelectronics (Belarus)
Krishna N. Dovzhik, Belarusian State Univ. of Informatics and Radioelectronics (Belarus)


Published in SPIE Proceedings Vol. 7377:
Twelfth International Workshop on Nanodesign Technology and Computer Simulations
Alexander I. Melker; Vladislav V. Nelayev, Editor(s)

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