Divacancies in graphene and carbon nanotubes.
Divacancies are among the most important defects that alter the charge transport properties of single-walled carbon nanotubes (SWNT), and we here study, using ab initio calculations, their properties. Two structures were investigated, one that has two pentagons side by side with an octagon (585) and another composed of three pentagons and three heptagons (555777). We investigate their stability as a function of tube diameter, and calculate their charge transport properties. The 585 defect is less stable in graphene due to two broken bonds in the pentagons. We estimate that the 555777 becomes more stable than the 585 for a diameter of about 40 A (53 A) for an armchair (zigzag) SWNTs, indicating that they will prevail in large diameter multiwalled carbon nanotubes and graphene ribbons.
Amorim
Rodrigo G
RG
Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970, São Paulo, SP, Brazil.
Fazzio
A
A
Antonelli
Alex
A
Novaes
Frederico D
FD
da Silva
Antônio J R
AJ
D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods; D004553:Electric Conductivity; D046911:Macromolecular Substances / Q000737:chemistry; D008422:Materials Testing; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D043942:Nanotubes / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D013499:Surface Properties
D046911:Macromolecular Substances; D002244:Carbon