Intershell interaction in double walled carbon nanotubes

Charge transfer and orbital mixing

V. Zólyomi, J. Koltai, Á Rusznyák, J. Kürti, A. Gali, F. Simon, H. Kuzmany, A. Szabados, P. Surján

Research output: Contribution to journalArticle

47 Citations (Scopus)

Abstract

Recent nuclear-magnetic-resonance measurements on isotope engineered double walled carbon nanotubes (DWCNTs) surprisingly suggest a uniformly metallic character of all nanotubes, which can only be explained by the interaction between the layers. Here we study the intershell interaction in DWCNTs by density-functional theory and the intermolecular Hückel model. Both methods find charge transfer between the inner and outer tubes. We find that the charge transfer between the walls is on the order of 0.001 e- /atom and that the inner tube is always negatively charged. We also observe orbital mixing between the states of the layers. We find that these two effects combined can in some cases lead to a semiconductor-to-metal transition of the double walled tube, but not necessarily in all cases. We extend our study to multiwalled nanotubes as well, with up to six layers in total. We find similar behavior as in the case of DWCNTs: electrons tend to be transferred from the outermost layer toward the innermost one. We find a notable peculiarity in the charge transfer when the (5,0) tube is present as the innermost tube; we attribute this to the σ-π mixing in such small diameter tubes.

Original languageEnglish
Article number245403
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume77
Issue number24
DOIs
Publication statusPublished - Jun 3 2008

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Carbon Nanotubes
Charge transfer
Carbon nanotubes
carbon nanotubes
charge transfer
tubes
orbitals
Nanotubes
Magnetic resonance measurement
interactions
Isotopes
Transition metals
Density functional theory
nanotubes
Nuclear magnetic resonance
Semiconductor materials
Atoms
Electrons
isotopes
transition metals

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Intershell interaction in double walled carbon nanotubes : Charge transfer and orbital mixing. / Zólyomi, V.; Koltai, J.; Rusznyák, Á; Kürti, J.; Gali, A.; Simon, F.; Kuzmany, H.; Szabados, A.; Surján, P.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 77, No. 24, 245403, 03.06.2008.

Research output: Contribution to journalArticle

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