Bond-length alternation and charge transfer in a linear carbon chain encapsulated within a single-walled carbon nanotube

Á Rusznyák, V. Zólyomi, J. Kürti, S. Yang, M. Kertesz

Research output: Contribution to journalArticle

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Abstract

The physical properties of a linear carbon chain encapsulated within single-walled carbon nanotubes are investigated with density-functional theory using periodic boundary conditions. The dominant feature of an isolated carbon chain is the Peierls dimerization and the opening of a Peierls gap. The two weakly interacting subsystems (infinite carbon chain and nanotube) establish a common Fermi level, resulting in charge transfer (CT) which leads to a metallic combined system with a high density of states at the Fermi level. The rigid band model provides useful insights. Unusual physics arises from the effects of CT and chain-tube orbital hybridization which both tend to suppress the Peierls dimerization. Implications for the observed Raman spectrum of the chain-nanotube system are discussed.

Original languageEnglish
Article number155420
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue number15
DOIs
Publication statusPublished - Oct 15 2005

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alternations
Bond length
Single-walled carbon nanotubes (SWCN)
Charge transfer
Carbon
Dimerization
carbon nanotubes
charge transfer
dimerization
Fermi level
Nanotubes
carbon
nanotubes
Density functional theory
Raman scattering
Physics
Physical properties
physical properties
Boundary conditions
Raman spectra

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Bond-length alternation and charge transfer in a linear carbon chain encapsulated within a single-walled carbon nanotube. / Rusznyák, Á; Zólyomi, V.; Kürti, J.; Yang, S.; Kertesz, M.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 72, No. 15, 155420, 15.10.2005.

Research output: Contribution to journalArticle

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