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Role of Stone–Wales defects on the functionalization of (8,0) single wall carbon nanotubes by the amine group: Ab initio study

✍ Scribed by Bessem Ben Doudou; Jun Chen; Alexandre Vivet; Christophe Poîlane; M’hamed Ayachi


Book ID
113850907
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
685 KB
Volume
44
Category
Article
ISSN
1386-9477

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Using molecular dynamics simulation, we investigate the influence of Stone-Thrower-Wales defects in the mechanical behavior of a zigzag (5, 0) single-walled carbon nanotube considering two different interatomic potential functions, the Tersoff-Brenner bond order potential and the Tight-Binding poten