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Defect energetics, thermal stability and localized electronic states in carbon nanotubes

Published online by Cambridge University Press:  15 March 2011

Roberto Conversano
Affiliation:
ENEA, Casaccia Research Center, HPCN Project, 00100 Roma (Italy)
Fabrizio Cleri
Affiliation:
ENEA, Casaccia Research Center, Divisione Nuovi Materiali, 00100 Roma (Italy) Istituto Nazionale di Fisica della Materia (INFM), Unità di Ricerca di Roma I
Gregorio D'Agostino
Affiliation:
ENEA, Casaccia Research Center, Divisione Nuovi Materiali, 00100 Roma (Italy)
Vittorio Rosato
Affiliation:
ENEA, Casaccia Research Center, HPCN Project, 00100 Roma (Italy) Istituto Nazionale di Fisica della Materia (INFM), Unità di Ricerca di Roma I
Manuela Volpe
Affiliation:
ENEA, Casaccia Research Center, Divisione Nuovi Materiali, 00100 Roma (Italy) Dip.to di Scienze e Tecnologie Chimiche, Universitá di Roma “Tor Vergata”, 00133 Roma (Italy)
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Abstract

Tight Binding molecular dynamics simulations have been performed on single wall carbon nanotubes, in order to evaluate thermal stability and the effect of the most relevant defects (the single vacancy and a Stone-Wales -SW- defect). The nanotubes are stable up to the graphite instability temperature. Both the considered defects have a large formation energy (EF(vac)=6.10 eV, EF(SW)= 5.55 eV).

Type
Research Article
Copyright
Copyright © Materials Research Society 2001

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