| Autor: |
Padilha, José Eduardo, Amorim, Rodrigo Garcia, Rocha, Alexandre Reily, da Silva, Antônio José Roque, Fazzio, Adalberto |
| Rok vydání: |
2010 |
| Předmět: |
|
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1016/j.ssc.2010.12.031 |
| Popis: |
In this work we present ab initio calculations of the formation energies and stability of different types of multi-vacancies in carbon nanotubes. We demonstrate that, as in the case of graphene, the reconstruction of the defects has drastic effects on the energetics of the tubes. In particular, the formation of pentagons eliminates the dangling bonds thus lowering the formation energy. This competition leads to vacancies having an even number of carbon atoms removed to be more stable. Finally the appearance of magic numbers indicating more stable defects can be represented by a model for the formation energies that is based on the number of dangling bonds of the unreconstructed system, the pentagons and the relaxation of the final form of the defect formed after the relaxation. |
| Databáze: |
arXiv |
| Externí odkaz: |
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