Structure of polygonal defects in graphitic carbon sheets

Sigeo Ihara, Satoshi Itoh, Kazuto Akagi, Ryo Tamura, Masaru Tsukada

Research output: Contribution to journalArticlepeer-review

46 Citations (Scopus)


Various polygonal defects which retain the three-bonded character of carbon are proposed as disclinations in graphitic carbon. The n-gonal defects, where n is an integer less than 5, are responsible for forming cones and are less stable than pentagonal defects in a hexagonal network which are responsible for forming spherical fullerenes such as (Formula presented). On the other hand, the n-gonal defects, where n is greater than 6, correspond to negative wedge disclinations on the surface and leads to a negatively curved surface. Using molecular-dynamics simulations, it is found that the surfaces containing 10(deca)-, 11(hendeca)-, or 12(dodeca)-gonal defects are more stable than similarly shaped surfaces containing a multiple number of heptagons. It is also found that the surfaces which contain an n-gonal defect (with a large-n value) with a periodic folding of the surface are stable for some cases. The buckled surface with an 18(octadeca)-gonal defect in particular, which is rolling with surface distortions bending upward and downward three times around the defect, gives a stable structure. Our considerations indicate that complex structures not considered before could possibly exist. The relation of screw dislocations to polygonal defects, and their stability, are also studied.

Original languageEnglish
Pages (from-to)14713-14719
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
Publication statusPublished - 1996


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