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 language | English |
|---|---|
| Pages (from-to) | 133-141 |
| Number of pages | 9 |
| Journal | Chemical Physics Letters |
| Volume | 382 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - Nov 28 2003 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Fingerprint Dive into the research topics of 'Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials'. Together they form a unique fingerprint.
Cite this
Troya, D., Mielke, S. L., & Schatz, G. C. (2003). Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials. Chemical Physics Letters, 382(1-2), 133-141. https://doi.org/10.1016/j.cplett.2003.10.068