期刊
PHYSICA B-CONDENSED MATTER
卷 376, 期 -, 页码 272-275出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2005.12.070
关键词
nanotubes; mono-vacancies; magnetic nanocarbon
We have investigated the reconstruction of mono-vacancies in carbon nanotubes using density functional theory (DFT) geometry optimization and electronic structure calculations, employing a numerical basis set. We considered mono-vacancies in achiral nanotubes with diameter range approximate to 4-9 angstrom. Contrary to previous tight-binding calculations, our results indicate that mono-vacancies could have several metastable geometries, confirming the previous plane-wave DFT results. Formation energy of mono-vacancies is 4.5-5.5eV, increasing with increasing tube diameter. Net magnetic moment decreases from ideal mono-vacancy value after reconstruction, reflecting the reduction of the number of dangling bonds. In spite of the existence of a dangling bond, ground state of mono-vacancies in semiconducting tubes have no spin polarization. Metallic carbon nanotubes show net magnetic moment for most stable structure of mono-vacancy, except for very small diameter tubes. (c) 2005 Elsevier B.V. All rights reserved.
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