Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials

Diego Troya, Steven L. Mielke, George C Schatz

Research output: Contribution to journal › Article

90 Citations (Scopus)

Abstract

We present quantum mechanical (QM) studies of carbon nanotube (CNT) fracture using two different semiempirical methods. One proposed mechanism for CNT fracture - based mainly on studies with empirical potentials - involves an aggregation of Stone-Wales defects followed by a ring-opening step whereby a bond between two 5-membered rings is severed. We have performed QM studies which instead predict that this bond is a particularly strong one, and that the failing bonds lie within the pentagons. We also explore why empirical bond-order potentials (in particular, a potential of Brenner and coworkers) predict qualitatively different fracture mechanisms than quantum mechanical calculations do.

Original languageEnglish
Pages (from-to)133-141
Number of pages9
JournalChemical Physics Letters
Volume382
Issue number1-2
DOIs
Publication statusPublished - Nov 28 2003

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Carbon Nanotubes
carbon nanotubes
Wales
rings
Agglomeration
rocks
Defects
defects

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials. / Troya, Diego; Mielke, Steven L.; Schatz, George C.

In: Chemical Physics Letters, Vol. 382, No. 1-2, 28.11.2003, p. 133-141.

Research output: Contribution to journal › Article

Troya, D, Mielke, SL & Schatz, GC 2003, 'Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials', Chemical Physics Letters, vol. 382, no. 1-2, pp. 133-141. https://doi.org/10.1016/j.cplett.2003.10.068
Troya D, Mielke SL, Schatz GC. Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials. Chemical Physics Letters. 2003 Nov 28;382(1-2):133-141. https://doi.org/10.1016/j.cplett.2003.10.068
Troya, Diego ; Mielke, Steven L. ; Schatz, George C. / Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials. In: Chemical Physics Letters. 2003 ; Vol. 382, No. 1-2. pp. 133-141.
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