Geometry and electronic properties of single vacancies in achiral carbon nanotubes

C. Wang () and C. Y. Wang

The European Physical Journal B: Condensed Matter and Complex Systems, 2006, vol. 54, issue 2, 243-247

Abstract: An ideal single vacancy can be formed by removing one carbon atom from a hexagonal network. The vacancy is one of the most important defect structures in carbon nanotubes (CNTs). Vacancies can affect the mechanical, chemical, and electronic properties of CNTs. We have systematically investigated single vacancies and their related point defects for achiral, single-walled carbon nanotubes (SWNTs) using first-principles calculations. The structures around single vacancies undergo reconstruction without constraint, forming ground-stateor metastable-state structures. The 5-1DB and 3DB point defects can be formed in armchair CNTS, while the 5-1DB-P and 5-1DB-T point defects can be formed in zigzag CNTs. The related point defects can transform into each other under certain conditions. The formation energies of armchair CNTs change smoothly with the tube radius, while in the case of the 3DB defect, as the radius get larger, the formation energies tend towards a constant value. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2006

Keywords: 61.46.+w; 61.72.Ji Point defects (vacancies; interstitials; color centers; etc.); 71.15.Mb Density functional theory; local density approximation; gradient and other corrections (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1140/epjb/e2006-00448-6

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