Effect of metal impurities on the tensile strength of carbon nanotubes: A theoretical study

Qinghong Yuan, Li Li, Qianshu Li, Feng Ding

    Research output: Journal article publicationJournal articleAcademic researchpeer-review

    11 Citations (Scopus)

    Abstract

    Metal catalysts used in the synthesis of carbon nanotubes (CNTs) are one of the main impurities in CNT fibers. Using quantum mechanical computations, we show that these metal impurities have a large impact on the mechanical performance of CNTs and CNT fibers. One single Ni atom adsorption on the wall of a single-walled CNT (SWCNT) can decrease the tube's critical strain about 40% by weakening the C-C bond on the wall of a tube. Further systematic calculations and theoretical analysis showed that the reduction of tube strength is nearly independent of the tube's diameter. Thus, the tensile strength of the CNT fiber is expected to be greatly improved by washing away these metal impurities.

    Original languageEnglish
    Pages (from-to)5470-5474
    Number of pages5
    JournalJournal of Physical Chemistry C
    Volume117
    Issue number10
    DOIs
    Publication statusPublished - 14 Mar 2013

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • General Energy
    • Physical and Theoretical Chemistry
    • Surfaces, Coatings and Films

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