Journal
IEEE TRANSACTIONS ON NANOTECHNOLOGY
Volume 5, Issue 5, Pages 595-598Publisher
IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
DOI: 10.1109/TNANO.2006.880884
Keywords
boron; carbon; nanotechnology; nitrogen
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We present systematic calculations for the single-walled zigzag (n, 0) carbon nanotubes containing the substitutional impurity atom B/N using the ab initio density- functional theory. It is found that the formation energies of the single-walled zigzag carbon nanotubes with substitutional impurity atom B/N depend on the tube diameters as well as the electric properties, and show periodic features. The nature of these periodic features has been revealed, which results from the different bonding structures of the perfect zigzag carbon tubes with different diameters, rather than the defects (substitutional impurity atom B/N) in the zigzag tubes.
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