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Energetics, structure, and long-range interaction of vacancy-type defects in carbon nanotubes: Atomistic simulations
Abstract
The presence of vacancy clusters in carbon nanotubes has been assumed to explain the formation of carbon peapods and the difference between the experimentally measured and theoretical fracture strength of nanotubes. We use atomistic simulations at various levels of theory to study the characteristics of large vacancies formed by up to six missing atoms. We show that the formation of big ``holes'' on nanotube walls is energetically unfavorable as the vacancies tend to split into smaller defects due to the reconstruction of the nanotube atomic network. We also demonstrate that there is a weak but long-ranged interaction between the vacancies not only through strain fields but, surprisingly, also due to electronic effects, similar to those of adatoms on metal surfaces.
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Cited by
Structural Defects in Graphene
Banhart, F., Kotakoski, J., & Krasheninnikov, A. V. (2011) · ACS Nano · doi:10.1021/nn102598m · Cited by 3,340
Self-citationHigh-quality graphene via microwave reduction of solution-exfoliated graphene oxide
Voiry, D., Yang, J., Kupferberg, J., Fullon, R., Lee, C., Jeong, H. Y., Shin, H. S., & Chhowalla, M. (2016) · Science · doi:10.1126/science.aah3398 · Cited by 872
Ke, X., Bittencourt, C., & Van Tendeloo, G. (2015) · Beilstein Journal of Nanotechnology · doi:10.3762/bjnano.6.158 · Cited by 45
Metadata
- Authors
- Kotakoski, J., Krasheninnikov, A. V., & Nordlund, K.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2006-12-15
- Volume
- 74
- Issue
- 24
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1975004366
- Cited by
- 221
- References
- 0
- FWCI
- 6.73
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Energetics, structure, and long-range interaction of vacancy-type defects in carbon nanotubes: Atomistic simulations. https://app.cochat.ai/papers/10.1103/physrevb.74.245420
- The paper
- Kotakoski, J., Krasheninnikov, A. V., & Nordlund, K. (2006). Energetics, structure, and long-range interaction of vacancy-type defects in carbon nanotubes: Atomistic simulations. Physical Review B. https://doi.org/10.1103/physrevb.74.245420
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