First-Principles Study of Carbon Nanotubes with Bamboo-Shape and Pentagon–Pentagon Fusion Defects

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Abstract:

A first-principles study of single-walled carbon nanotubes with bamboo-shape (BS) and pentagon–pentagon fusion defects was conducted. Sharp resonances occur on the BS-nanotubes as strong density of electronic states (DOS) localized at carbon atoms adjacent to the partitions, while at the partition the localized DOS was greatly depleted. A strong defect state at −0.1 eV below the Fermi level was generated and the band gap was narrowed for BS-(10, 0) nanotube. Sharp resonant states are observed in the valence and conduction bands of BS-(12, 0) nanotube. The resonant states are attributed to the pentagon defects as exemplified by the study of a (5, 5) nanotube with pentagon–pentagon fusion ring. The high chemical reactivity of the topological defects of the BS-nanotubes is correlated to the presence of localized resonant states.

Keywords: BAMBOO-SHAPED; FIRST-PRINCIPLES; NANOTUBES; PENTAGON DEFECTS; RESONANCES

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2008.002

Publication date: January 1, 2008

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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