XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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First-Principles Calculations of Defects in Graphenes and Carbon Nanotubes
Mineo Saito, Kazuyuki Nishida, and Jianbo Lin
Division of Mathematical and Physical Sciences, Graduate School of Natural Science and Technology,Kanazawa University, Kakuma Kanazawa 920-1192, Japan
Graphene and carbon nanotubes (CNT) are candidates for nanodevice materials. Then, control of defects and impurities in graphene and CNT is necessary when these nano carbon materials are used as parts of nanodevices. In this study, we carry out first-principles calculations on defects and impurities in the single-layer graphene and single-wall CNT. The spin-polalized density functional calculations are performed. In the case of adatom-vacancy pair, we find that its healing barrier to the perfevt material is in the range 0.06eV-0.5 eV. These results are consisten with an experimental value (0.3 eV) in the case of single-wall CNT.


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