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Volumn 81, Issue 20, 2010, Pages

Morphology of vacancy aggregates in carbon nanotubes: Thinning control due to interwall interaction

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EID: 77955729382     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.205442     Document Type: Article
Times cited : (2)

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    • The chemical potential of carbon is taken as the energy per C atom in perfect (10,0) SWCNT. The formation energy of the linear-shaped V8 is not converged with the supercell periodicity of 6 times the primitive unit. Additional relaxation energy is evaluated to be 0.8 eV.
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    • We have examined several vacancies and found that the relaxation energy in the round-shaped Vn is about 1 eV per vacant site. We thus estimate the energy gain upon relaxation of the unrelaxed linear V4 in the text is 6 eV since it has six dangling bonds.
    • We have examined several vacancies and found that the relaxation energy in the round-shaped V n is about 1 eV per vacant site. We thus estimate the energy gain upon relaxation of the unrelaxed linear V 4 in the text is 6 eV since it has six dangling bonds.
  • 58


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