Structures, interactions, and ferromagnetism of Fe-carbon nanotube systems

Trinh Vo, Yu Dong Wu, Roberto Car, Marc Robert

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

The structures, interaction, and magnetic properties of Fe atoms with a single-wall carbon nanotube are investigated using Car-Parrinello molecular dynamics. The stability, band gap, Fermi energy, and total magnetic moment of the Fe-adsorbed single-wall carbon nanotube systems are found to depend on the location of the Fe atoms relative to the carbon nanotube surface. The confinement and the curvature of nanotubes have a strong effect on the relative stability of various structures corresponding to different positions of the Fe atom inside and outside carbon nanotubes. The Fe atoms inside a carbon nanotube are found to couple ferromagnetically.

Original languageEnglish (US)
Pages (from-to)8400-8407
Number of pages8
JournalJournal of Physical Chemistry C
Volume112
Issue number22
DOIs
StatePublished - Jun 5 2008

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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