Abstract
We report on atomic structures, energetics, and scanning tunnelling microscopy images of nitrogen defects in carbon nanotubes (CNTs) based on first-principles density-functional study. As defect configurations in CNTs, not only the substitutional nitrogen defect but also the nitrogen-vacancy complex defects (pyridine-type defects) are considered. The substitutional nitrogen defect is found to be energetically the most stable defect. On the other hand, for the pyridine-type defects, the tetramerized and the trimerized configurations are found to be the possible configurations in energy. The scanning tunnelling microscopy (STM) images for defect configurations in N-doped CNTs are studied, and the various N defects in CNTs are expected to be identified by STM experiments.
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