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 |
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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
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TY - JOUR
T1 - Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials
AU - Troya, Diego
AU - Mielke, Steven L.
AU - Schatz, George C
PY - 2003/11/28
Y1 - 2003/11/28
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0344851679&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0344851679&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2003.10.068
DO - 10.1016/j.cplett.2003.10.068
M3 - Article
AN - SCOPUS:0344851679
VL - 382
SP - 133
EP - 141
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -