First-principles study of a carbon nanobud

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)1459-1465
Journal / PublicationACS Nano
Issue number7
Publication statusPublished - Jul 2008
Externally publishedYes


Carbon nanobuds (CNBs), a novel carbon nanostructure, have been synthesized recently via covalently bonding C60 buckyballs to the sidewall of a single-walled carbon nanotube (SWCNT) through cycloaddition reaction [Nasibulin, A. G. et al., Nat. Nanotechnol. 2007, 2, 156]. We perform a first-principles study of structural, electronic, chemical, and field-emission properties of CNBs. It is found that relative stabilities of CNBs depend on the type of carbon - carbon bond dissociated in the cycloaddition reaction. All CNBs are semiconducting regardless of the original SWCNT base being metallic or semiconducting. Chemical attachment of C60 to SWCNTs can either open up the band gap (e.g., for armchair SWCNT) or introduce impurity states within the band gap, thereby reducing the band gap (for semiconducting SWCNT). In addition, the band gap of CNBs can be modified by changing the density of C60 attached to the sidewall of the SWCNT. The work function of CNBs can be either slightly higher or lower than that of the parent SWCNT, depending on whether the attached SWCNT is armchair or zigzag. Computed reaction pathway for the formation of CNBs shows that the barriers of both forward and backward reactions are quite high, confirming that CNBs are very stable at room temperature. © 2008 American Chemical Society.

Research Area(s)

  • C60 buckyball, Carbon nanobud, Cycloaddition reaction, Field emission, Single-walled carbon nanotube

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Citation Format(s)

First-principles study of a carbon nanobud. / Wu, Xiaojun; Zeng, Xiao Cheng.
In: ACS Nano, Vol. 2, No. 7, 07.2008, p. 1459-1465.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review