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 journalArticle

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

Fingerprint

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 journalArticle

@article{a529c510221a4b309caa0b6c1533d4aa,
title = "Carbon nanotube fracture - Differences between quantum mechanical mechanisms and those of empirical potentials",
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.",
author = "Diego Troya and Mielke, {Steven L.} and Schatz, {George C}",
year = "2003",
month = "11",
day = "28",
doi = "10.1016/j.cplett.2003.10.068",
language = "English",
volume = "382",
pages = "133--141",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-2",

}

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

VL - 382

SP - 133

EP - 141

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-2

ER -