Intrinsic dipole moment on the capped carbon nanotubes

Minoru Otani, Susumu Okada, and Yasuharu Okamoto
Phys. Rev. B 80, 153413 – Published 28 October 2009

Abstract

Local atomic geometry and dimensionality of the nanoscale material consisting of carbon atoms with threefold coordination are crucial for determining their electronic properties. Due to the local electronic structure difference between the pentagonal and hexagonal C sites, the capped carbon nanotubes are found to possess an intrinsic dipole moment of 3.5 debye around their cap region. Our first-principle total-energy calculations clearly indicate that mixed dimensionality of the capped nanotube results in the charge transfer from the nanotube to the cap region. This is a mechanism of the electron polarization of materials. Furthermore the results corroborate the importance of the interplay between the electronic and geometric structures in nanoscale materials.

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  • Received 30 September 2009

DOI:https://doi.org/10.1103/PhysRevB.80.153413

©2009 American Physical Society

Authors & Affiliations

Minoru Otani1,*, Susumu Okada2,3, and Yasuharu Okamoto4

  • 1Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), Umezono 1-1-1, Tsukuba 305-8568, Japan
  • 2Center for Computational Sciences and Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571, Japan
  • 3CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan
  • 4Nano Electronics Research Laboratories, NEC Corporation, Tsukuba 305-8501, Japan

  • *minoru.otani@aist.go.jp

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Issue

Vol. 80, Iss. 15 — 15 October 2009

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