Intertube interactions in carbon nanotube bundles

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Abstract

Energetics of pairs and seven membered bundles formed by achiral as well as chiral carbon nanotubes is explored. The applied model Hamiltonian consists of a tight binding intratube part, an intermolecular hopping term, and a Lennard-Jones pair potential. Heterochiral aligned tube pairs are found the most stable energetically. Rotation of tubes around the tube axis in an aligned pair of identical tubes requires the smallest energy input if a cog-wheel rotation (disrotation) is exercised for heterochiral and achiral pairs or anti-cog-wheel rotation (conrotation) for a homochiral pair. Energetic preference for disrotation in heterochiral identical pairs manifests even for short (several nanometer long) tubes. Conrotation of homochiral pairs is hindered by end effects and becomes favorable only if modeling long (infinite) identical tubes. Among achiral tubes, those that possess a C3n axis with odd n are shown to form close-packed bundles in an energetically optimal way. Similarly, among achiral tubes those having a C3n axis, n either even or odd can form an energetically favorable close-packed bundle.

Original languageEnglish
Article number195404
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number19
DOIs
Publication statusPublished - 2006

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Carbon Nanotubes
bundles
Carbon nanotubes
carbon nanotubes
tubes
Wheels
Lennard-Jones potential
Hamiltonians
interactions
wheels

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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title = "Intertube interactions in carbon nanotube bundles",
abstract = "Energetics of pairs and seven membered bundles formed by achiral as well as chiral carbon nanotubes is explored. The applied model Hamiltonian consists of a tight binding intratube part, an intermolecular hopping term, and a Lennard-Jones pair potential. Heterochiral aligned tube pairs are found the most stable energetically. Rotation of tubes around the tube axis in an aligned pair of identical tubes requires the smallest energy input if a cog-wheel rotation (disrotation) is exercised for heterochiral and achiral pairs or anti-cog-wheel rotation (conrotation) for a homochiral pair. Energetic preference for disrotation in heterochiral identical pairs manifests even for short (several nanometer long) tubes. Conrotation of homochiral pairs is hindered by end effects and becomes favorable only if modeling long (infinite) identical tubes. Among achiral tubes, those that possess a C3n axis with odd n are shown to form close-packed bundles in an energetically optimal way. Similarly, among achiral tubes those having a C3n axis, n either even or odd can form an energetically favorable close-packed bundle.",
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AU - Szabados, A.

AU - Bíró, L.

AU - Surján, P.

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N2 - Energetics of pairs and seven membered bundles formed by achiral as well as chiral carbon nanotubes is explored. The applied model Hamiltonian consists of a tight binding intratube part, an intermolecular hopping term, and a Lennard-Jones pair potential. Heterochiral aligned tube pairs are found the most stable energetically. Rotation of tubes around the tube axis in an aligned pair of identical tubes requires the smallest energy input if a cog-wheel rotation (disrotation) is exercised for heterochiral and achiral pairs or anti-cog-wheel rotation (conrotation) for a homochiral pair. Energetic preference for disrotation in heterochiral identical pairs manifests even for short (several nanometer long) tubes. Conrotation of homochiral pairs is hindered by end effects and becomes favorable only if modeling long (infinite) identical tubes. Among achiral tubes, those that possess a C3n axis with odd n are shown to form close-packed bundles in an energetically optimal way. Similarly, among achiral tubes those having a C3n axis, n either even or odd can form an energetically favorable close-packed bundle.

AB - Energetics of pairs and seven membered bundles formed by achiral as well as chiral carbon nanotubes is explored. The applied model Hamiltonian consists of a tight binding intratube part, an intermolecular hopping term, and a Lennard-Jones pair potential. Heterochiral aligned tube pairs are found the most stable energetically. Rotation of tubes around the tube axis in an aligned pair of identical tubes requires the smallest energy input if a cog-wheel rotation (disrotation) is exercised for heterochiral and achiral pairs or anti-cog-wheel rotation (conrotation) for a homochiral pair. Energetic preference for disrotation in heterochiral identical pairs manifests even for short (several nanometer long) tubes. Conrotation of homochiral pairs is hindered by end effects and becomes favorable only if modeling long (infinite) identical tubes. Among achiral tubes, those that possess a C3n axis with odd n are shown to form close-packed bundles in an energetically optimal way. Similarly, among achiral tubes those having a C3n axis, n either even or odd can form an energetically favorable close-packed bundle.

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